Surface electronic structure and its one-dimensionality above and below the Fermi level ($E_{\rm F}$) were surveyed on the Bi/GaSb(110)-(2$\times$1) surface hosting quasi-one-dimensional (Q1D) Bi chains, using conventional (one-photon) and two-photon angle-resolved photoelectron spectroscopy (ARPES) and theoretical calculations. ARPES results reveal that the Q1D electronic states are within the projected bulk bandgap. Circular dichroism of two-photon ARPES and density-functional-theory calculation indicate clear spin and orbital polarization of the surface states consistent with the giant sizes of Rashba-type SOI, derived from the strong contribution of heavy Bi atoms. The surface conduction band above $E_{\rm F}$ forms a nearly straight constant-energy contour, suggesting its suitability for application in further studies of one-dimensional electronic systems with strong SOI. A tight-binding model calculation based on the obtained surface electronic structure successfully reproduces the surface band dispersions and predicts possible one- to two-dimensional crossover in the temperature range of 60--100~K.
We have used an eight band model to investigate the electronic structures and to calculate the optical matrix elements of InAs-GaSb broken gap semiconductor heterostructures. The unusual hybridization of the conduction band states in InAs layers with the valence band states in GaSb layers has been analyzed in details. We have studied the dependence of optical matrix elements on the degree of conduction-valence hybridization, the tuning of hybridization by varying the width of the GaSb layers and/or InAs layers, and the sensitivity of quantized levels to this tuning. Large spin-orbit splitting …
First-principles full potential linearized augmented plane wave (FLAPW) calculations have been performed for lattice-mismatched common-atom III-V interfaces. In particular, we have examined the effects of epitaxial strain and ordering direction on the valence band offset in [001] and [111] GaSb/InSb and InAs/InSb superlattices, and found that the valence band maximum is always higher at the InSb side of the heterojunction, except for the common-anion system grown on an InSb substrate. The comparison between equivalent structures having the same substrate lattice constant, but different growth …
Half-metallic ferromagnets can produce fully spin-polarized conduction electrons and can be applied to fabricate spintronic devices. Thus, in this study, the electronic structure, magnetic properties, and optical properties of GaSb, which has exhibited half-metallicity, doped with Mn, a 3d transition metal, are calculated using the generalized gradient approximation and Heyd-Scuseria-Ernzerhof (HSE) functional. Ga$_{1-x}$Mn$_x$Sb ($x = 0.25, 0.5, 0.75$) materials exhibit ferromagnetic half-metallic properties and a high Curie temperature, indicating that this series can applied in spintronic d…
GaSb:N displays promise towards realization of optoelectronic devices accessing the mid-infrared wavelength regime. Theoretical and experimental results on its electronic and optical properties are however few. To address this, we present a first principles, density functional theory study using the hybrid HSE06 exchange-correlation functional of GaSb doped with 1.6$\%$ nitrogen. To study dilute-nitrides with small band gaps, the local density approximation (LDA) is insufficient and more accurate techniques such as HSE06 are needed. We conduct a comparative study on GaAs:N, also with 1.6$\%$ n…
We employ first-principles techniques tailored to properly describe semiconductors (modified Becke-Johnson potential added to the exchange-correlation functional), to obtain the electronic band structures of both the zinc-blende and wurtzite phases of GaAs, GaSb, InAs, and InSb. We extract the spin-orbit fields for the relevant valence and conduction bands at zone center, by fitting the spin-splittings resulting from the lack of space inversion symmetry of these bulk crystal structures, to known functional forms---third-order polynomials. We also determine the orientations of the spin-orbit ve…
We have calculated the conduction-to-conduction and valence-to-valence absorption spectrum of bound states in (In,Ga)As/GaAs quantum dots charged with up to three electrons or holes. Several features emerge: (i) In pure (non-alloyed) InAs/GaAs dots, the 1S-1P_1 and 1S-1P_2 conduction intraband transitions are fully in-plane polarized along [1\bar 10] and [110], respectively, while valence transitions are weakly polarized because the hole P states do not show any in-plane preferential orientation. (ii) In alloyed In_{0.6}Ga_{0.4}As/GaAs dots the [110] and [1\bar 10] polarization of the correspo…
We report the first observation of hole cyclotron resonance (CR) in ferromagnetic InMnAs/GaSb heterostructures both in the high-temperature paramagnetic phase and the low-temperature ferromagnetic phase. We clearly resolve two resonances that exhibit strong temperature dependence in position, linewidth, and intensity. We attribute the two resonances to the so-called fundamental CR transitions expected for delocalized holes in the valence band in the magnetic quantum limit, demonstrating the existence of $p$-like itinerant holes that are describable within the Luttinger-Kohn effective mass theo…
Spin relaxation time of conduction electrons through the Elliot-Yafet, D'yakonov-Perel and Bir-Aronov-Pikus mechanisms is calculated theoretically for bulk GaAs, GaSb, InAs and InSb of both $n$- and $p$-type. Relative importance of each spin relaxation mechanism is compared and the diagrams showing the dominant mechanism are constructed as a function of temperature and impurity concentrations. Our approach is based upon theoretical calculation of the momentum relaxation rate and allows understanding of the interplay between various factors affecting the spin relaxation over a broad range of te…
First principles simulations are conducted to shed light on the question of whether a two-dimensional topological insulator (2DTI) phase may be obtained at the interface between InAs and GaSb. To this end, the InAs/GaSb interface is compared and contrasted with the HgTe/CdTe interface. Density functional theory (DFT) simulations of these interfaces are performed using a machine-learned Hubbard U correction [npj Comput. Mater. 6, 180 (2020)]. For the HgTe/CdTe interface our simulations show that band crossing is achieved and an inverted gap is obtained at a critical thickness of 5.1 nm of HgTe,…
We demonstrate that cation-related localized states strongly perturb the band structure of $\text{Al}_{1-x}\text{In}_x$N leading to a strong band gap bowing at low In content. Our first-principles calculations show that In-related localized states are formed both in the conduction and the valence band in $\text{Al}_{1-x}\text{In}_x$N for low In composition, $x$, and that these localized states dominate the evolution of the band structure with increasing $x$. Therefore, the commonly used assumption of a single composition-independent bowing parameter breaks down when describing the evolution bo…
We performed ab initio simulations aimed at identifying the atomistic and electronic structure origin of the high valence and conduction band, and band gap tunability of halide perovskites. We found that the two key ingredients are the overlap between bivalent cation and halide atomic orbitals, and the electronic charge of the bottom of the conduction band (CBM) state on the Sn or Pb atoms. In particular, we found that lower gaps are associated to higher negative antibonding overlap, and higher CBM charge on the bivalent cation. Both overlap and CBM charge on Sn/Pb can be tuned by the chemical…
InAs/GaSb hosts a broken gap band alignment that has been shown to generate helical topological edge states. Upon the introduction of Mn into the structure, it has been predicted to host a quantized anomalous Hall effect. Here, we show that dilute Mn doping on InAs in InAs/GaSb, allows a tuning of the Fermi level, the introduction of paramagnetism, but also has a non-trivial impact on the band alignment of the system. The measurement of Shubnikov-de-Haas oscillations, cyclotron resonance, and a non-linear Hall effect in Mn-doped samples indicate the coexistence of a high mobility two-dimension…
Energy spectra both of the conduction and valence bands of the HgTe quantum wells with a width close to the Dirac point were studied experimentally. Simultaneous analysis of the Shubnikov-de Haas oscillations and Hall effect over a wide range of electron and hole densities gives surprising result: the top of the valence band is strongly split by spin-orbit interaction while the splitting of the conduction band is absent, within experimental accuracy. Astonishingly, but such a ratio of the splitting values is observed as for structures with normal spectrum so for structures with inverted one. T…
The unprecedented wide bandgap tunability (~1 eV) of Al$_x$In$_{1-x}$As$_y$Sb$_{1-y}$ latticed-matched to GaSb enables the fabrication of photodetectors over a wide range from near-infrared to mid-infrared. In this paper, the valence band-offsets in AlxIn1-xAsySb1-y with different Al compositions are analyzed by tight-binding calculations and X-ray photoelectron spectroscopy (XPS) measurements. The observed weak variation in valence band offsets is consistent with the lack of any minigaps in the valence band, compared to the conduction band.
We demonstrate simultaneous quantisation of conduction band (CB) and valence band (VB) states in silicon using ultra-shallow, high density, phosphorus doping profiles (so-called Si:P $δ$-layers). We show that, in addition to the well known quantisation of CB states within the dopant plane, the confinement of VB-derived states between the sub-surface P dopant layer and the Si surface gives rise to a simultaneous quantisation of VB states in this narrow region. We also show that the VB quantisation can be explained using a simple particle-in-a-box model, and that the number and energy separation…
[111] ordered common atom strained layer superlattices (in particular the common anion GaSb/InSb system and the common cation InAs/InSb system) are investigated using the ab initio full potential linearized augmented plane wave (FLAPW) method. We have focused our attention on the potential line-up at the two sides of the homopolar isovalent heterojunctions considered, and in particular on its dependence on the strain conditions and on the strain induced electric fields. We propose a procedure to locate the interface plane where the band alignment could be evaluated; furthermore, we suggest tha…
The nitrogen substitution into the oxygen sites of several oxide materials leads to a reduction of the band gap to the visible light energy range, which makes these oxynitride semiconductors potential photocatalysts for efficient solar water splitting. Oxynitrides typically show a different crystal structure compare to the pristine oxide material. Since the band gap is correlated to both the chemical composition and the crystal structure, it is not trivial to distinguish what modifications of the electronic structure induced by the nitrogen substitution are related to compositional and/or stru…
The excited conduction electrons, conduction holes and valence holes in monolayer germanene exhibit the feature-rich Coulomb decay rates. The dexcitation processes are studied using the Matsubara's screened exchange energy. They might utilize the intraband single-particle excitations (SPEs), the interband SPEs, and three kinds of plasmon modes, depending on the quasiparticle states and the Fermi energies. The low-lying valence holes can decay by the undamped acoustic plasmon, so that they present very fast Coulomb deexcitations, the non-monotonous energy dependence and the anisotropic behavior…
Exposing the (111) surface of the topological insulator Bi2Se3 to carbon monoxide results in strong shifts of the features observed in angle-resolved photoemission. The behavior is very similar to an often reported `aging' effect of the surface and it is concluded that this aging is most likely due to the adsorption of rest gas molecules. The spectral changes are also similar to those recently reported in connection with the adsorption of the magnetic adatom Fe. All spectral changes can be explained by a simultaneous confinement of the conduction band and valence band states. This is only poss…
The electron valley and spin degree of freedom in monolayer transition-metal dichalcogenides can be manipulated in optical and transport measurements performed in magnetic fields. The key parameter for determining the Zeeman splitting, namely the separate contribution of the electron and hole g-factor, is inaccessible in most measurements. Here we present an original method that gives access to the respective contribution of the conduction and valence band to the measured Zeeman splitting. It exploits the optical selection rules of exciton complexes, in particular the ones involving inter-vall…
Recently developed model allows for simulations of electric field influence on the surface states. The results of slab simulations show considerable change of the energy of quantum states in the electric field, i.e. Stark Effect associated with the surface (SSSE - Surface States Stark Effect). Detailed studies of the GaN slabs demonstrate spatial variation of the conduction and valence band energy revealing real nature of SSSE phenomenon. It is shown that long range variation of the electric potential is in accordance with the change of the energy of the conduction and valence bands. However, …
(Ga,Fe)Sb is a promising ferromagnetic semiconductor for practical spintronic device applications because its Curie temperature ($T_{\rm C}$) is above room temperature. However, the origin of ferromagnetism with high $T_{\rm C}$ remains to be elucidated. Here, we use soft x-ray angle-resolved photoemission spectroscopy (SX-ARPES) to investigate the valence-band (VB) structure of (Ga$_{0.95}$,Fe$_{0.05}$)Sb including the Fe-3$d$ impurity band (IB), to unveil the mechanism of ferromagnetism in (Ga,Fe)Sb. We find that the VB dispersion in (Ga$_{0.95}$,Fe$_{0.05}$)Sb observed by SX-ARPES is simila…
The magnetization of a non-magnetic semiconductor by femtosecond light pulses is crucial to achieve an all-optical control of the spin dynamics in materials and to develop faster memory devices. However, the conditions for its detection are largely unknown. In this work we identify the criteria for the observation of ultrafast magnetization and critically discuss the difficulties hindering its experimental detection. We show that ultrafast magnetization of a non magnetic semiconductor can be observed in compounds with very localized conduction band states and more delocalized valence bands, su…
The Bloch theorem mathematically proves that in a periodic crystal, electrons can acquire a negative mass. The present work aims to provide a physical understanding for why this is so. We successively analyze the consequences of the 3-fold orbital valence state coupling to (i) a non-degenerate orbital level in the conduction band, (ii) a 3-fold orbital level in the conduction band, and (iii) spin states through spin-orbit interaction. We show that it is not at all trivial for valence electrons to acquire a negative mass for whatever their momentum with respect to the crystal axes: it is necess…
The contribution of the fundamental gap E_ as well as those of the E_ + Delta(so) and E+ transitions to the dielectric function of GaAs1-xNx alloys near the band edge were determined from variable-angle spectroscopic ellipsometry and modulated photoreflectance spectroscopy analyses. The oscillator strength of the E_ optical transition increases weakly with nitrogen incorporation. The two experimental techniques independently reveal that not only the oscillator strength of the E+ transition but also that of E_ + Delta(so) become larger compared to that of the fundamental gap as the N content in…
Excited conduction electrons, conduction holes, and valence holes in monolayer electron-doped graphene exhibit unusual Coulomb decay rates. The deexcitation processes are studied using the screened exchange energy. They might utilize the intraband single-particle excitations (SPEs), the interband SPEs, and the plasmon modes, depending on the quasiparticle states and the Fermi energies. The low-lying valence holes can decay through the undamped acoustic plasmon, so that they present very fast Coulomb deexcitations, nonmonotonous energy dependence, and anisotropic behavior. However, the low-ener…
The quasiparticle band structures of four polytypes 3C, 6H, 4H, and 2H of GaP, GaAs, GaSb, InP, InAs, and InSb are computed with high accuracy including spin-orbit interaction applying a recently developed approximate calculation scheme, the LDA-1/2 method. The results are used to derive band offsets $ΔE_c$ and $ΔE_v$ for the conduction and valence bands between two polytypes. The alignment of the band structures is based on the branch-point energy $E_{\rm BP}$ for each polytype. The aligned electronic structures are used to explain properties of heterocrystalline but homomaterial junctions. T…
The rutile TiO$_2$ (110) surface reduced by the bridging oxygen vacancy, bridging hydroxyl group or Ti interstitial atom has been investigated by calculating their electronic structures using the density functional theory plus U method. It is found that defect states located in the forbidden band gap can enhance optical absorption. When the surface is highly reduced, the defect states approach the valence band. More importantly, defects induce a substantial up-shift of the conduction band edge, rendering the reduced surface stronger reducibility. The shifts of both conduction and valence band …
The crossover between an impurity band (IB) and a valence band (VB) regime as a function of the magnetic impurity concentration in models for diluted magnetic semiconductors (DMS) is studied systematically by taking into consideration the Coulomb attraction between the carriers and the magnetic impurities. The density of states and the ferromagnetic transition temperature of a Spin-Fermion model applied to DMS are evaluated using Dynamical Mean-Field Theory (DMFT) and Monte Carlo (MC) calculations. It is shown that the addition of a square-well-like attractive potential can generate an IB at s…
The local electronic structure of N atoms in a diluted GaAs1-xNx (x=3%) alloy, in view of applications in optoelectronics, is determined for the first time using soft-X-ray absorption (SXA) and emission (SXE). Deviations from crystalline GaN, in particular in the conduction band, are dramatic. Employing the orbital character and elemental specificity of the SXE/SXA spectroscopies, we identify a charge transfer from the N atoms at the valence band maximum, reducing the overlap with the wavefunction in conduction band minimum, as the main factor limiting the optical efficiency of GaAs1-xNx alloy…
In a first-principles study based on density-functional theory and many-body perturbation theory we investigate the electronic properties and the optical excitations of ZrS$_2$ and HfS$_2$ monolayers and their van der Waals heterostructure. Both materials have an indirect quasi-particle band gap, which amounts to about 2.8 eV in ZrS$_2$ and to 2.6 eV in HfS$_2$. In both systems the valence-band maximum is at $Γ$ and the conduction-band minimum at M. Spin-orbit coupling induces a splitting of about 100 meV at the $Γ$ point in the valence band, while it does not affect the conduction band. The o…
We develop a phase-space ab-initio formalism to compute Ballistic Electron Emission Spectroscopy current-voltage I(V)'s in a metal-semiconductor interface. We consider injection of electrons into the conduction band for direct bias ($V>0$) and injection of holes into the valence band or injection of secondary Auger electrons into the conduction band for reverse bias ($V<0$). Here, an ab-initio description of the semiconductor inversion layer (spanning hundreds of Angstroms) is needed. Such formalism is helpful to get parameter-free best-fit values for the Schottky barrier, a key technological …
We report time- and angle-resolved photoemission spectroscopy on SnSe which currently attracts great interest due to its extremely high thermoelectric performance. Laser-assisted photoemission signals are observed within $\pm$20 fs of the pump pulse arrival. Around 30-50 fs after the photoexcitation, the conduction band minima are not populated by the photoexcited electrons while the valence bands are considerably broadened. In going from 90 fs to 550 fs after the photoexcitation, the photoexcited carriers are decayed into the multiple conduction band minima. The observed conduction bands are …
Tuning physical properties of transition metal dichalcogenide (TMD) monolayers by strain engineering have most widely studied, and recently Janus TMD monolayer MoSSe has been synthesized. In this work, we systematically study biaxial strain dependence of electronic structures and transport properties of Janus TMD MXY (M = Mo or W, X/Y = S, Se, or Te) monolayer by using generalized gradient approximation (GGA) plus spin-orbit coupling (SOC). It is found that SOC has a noteworthy detrimental influence on power factor in p-type MoSSe, WSSe, n-type WSTe, p-type MoSeTe and WSeTe, and has a negligib…
The photo-excitation of multi-layered potassium doped black phosphorus that exists as a gapped semi-Dirac two-dimensional normal insulator (NI), transforms it into a time-reversal symmetry broken Chern insulator (CI). This transition from an NI to CI happens under a high-frequency radiation corresponding to the off-resonant regime of the Floquet theory of periodic perturbations, which here is the impinging light beam. This photo-induced topological CI phase manifests as a finite Berry curvature and forms the basis of anomalous transverse heat flow in presence of a longitudinal temperature grad…
SmB6 is a strongly correlated mixed-valence Kondo insulator with a newly discovered surface state, proposed to be of non-trivial topological origin. However, the surface state dominates electrical conduction only below T* ~ 4 K limiting its scientific investigation and device application. Here, we report the enhancement of T * in SmB6 under the application of tensile strain. With 0.7% tensile strain we report surface dominated conduction at up to a temperature of 240 K, persisting even after the strain has been removed. This can be explained in the framework of strain-tuned temporal and spatia…
Soft-X-ray emission and absorption spectroscopies with their elemental specificity are used to determine the local electronic structure of N atoms in Ga(In)AsN diluted semiconductor alloys (N concentrations about 3%) in view of applications of such materials in optoelectronics. Deviations of the N local electronic structure in Ga(In)AsN from the crystalline state in GaN are dramatic in both valence and conduction bands. In particular, a depletion of the valence band maximum in the N local charge, taking place at the N impurities, appears as one of the fundamental origins of reduced optical eff…
In this work we present a comparison of multiband k.p-models, the effective bond-orbital approach, and an empirical tight-binding model to calculate the electronic structure for the example of a truncated pyramidal GaN/AlN self-assembled quantum dot with a zincblende structure. For the system under consideration, we find a very good agreement between the results of the microscopic models and the 8-band k.p-formalism, in contrast to a 6+2-band k.p-model, where conduction band and valence band are assumed to be decoupled. This indicates a surprisingly strong coupling between conduction and valen…
Semiconducting transition metal dichalcogenides present a complex electronic band structure with a rich orbital contribution to their valence and conduction bands. The possibility to consider the electronic states from a tight-binding model is highly useful for the calculation of many physical properties, for which first principle calculations are more demanding in computational terms when having a large number of atoms. Here, we present a set of Slater-Koster parameters for a tight-binding model that accurately reproduce the structure and the orbital character of the valence and conduction ba…
Free standing InP quantum dots have previously been theoretically and experimentally shown to have a direct band gap across a large range of experimentally accessible sizes. We demonstrate that when these dots are embedded coherently within a GaP barrier material, the effects of quantum confinement in conjunction with coherent strain suggest there will be a critical diameter of dot (60A), above which the dot is direct, type I, and below which it is indirect, type II. However, the strain in the system acts to produce another conduction state with an even lower energy, in which electrons are loc…
We present a simplified computational scheme in order to calculate the effects of electron correlations on the energy bands of diamond and silicon. By adopting a quasiparticle picture we compute first the relaxation and polarization effects around an electron set into a conduction band Wannier orbital. This is done by allowing the valence orbitals to relax within a self-consistent field (SCF) calculation. The diagonal matrix element of the Hamiltonian leads to a shift of the center of gravity of the conduction band while the off-diagonal matrix elements result in a small reduction of the condu…
Computing the $GW$ quasiparticle bandstructure and Bethe-Salpeter Equation (BSE) absorption spectra for materials with spin-orbit coupling has commonly been done by treating $GW$ corrections and spin-orbit coupling as separate perturbations to density-functional theory. However, accurate treatment of materials with strong spin-orbit coupling often requires a fully relativistic approach using spinor wavefunctions in the Kohn-Sham equation and $GW$/BSE. Such calculations have only recently become available, in particular for the BSE. We have implemented this approach in the plane-wave pseudopote…
In inversion-asymmetric semiconductors, spin-orbit coupling induces a k-dependent spin splitting of valence and conduction bands, which is a well-known cause for spin decoherence in bulk and heterostructures. Manipulating nonequilibrium spin coherence in device applications thus requires understanding how valence and conduction band spin splitting affects carrier spin dynamics. This paper studies the relevance of this decoherence mechanism for collective intersubband spin-density excitations (SDEs) in quantum wells. A density-functional formalism for the linear spin-density matrix response is …
The electronic band structure of complex nanostructured semiconductors has a considerable effect on the final electronic and optical properties of the material and, ultimately, on the functionality of the devices incorporating them. Valence electron energy-loss spectroscopy (VEELS) in the transmission electron microscope (TEM) provides the possibility of measuring this property of semiconductors with high spatial resolution. However, it still represents a challenge for narrow-bandgap semiconductors, since an electron beam with low energy spread is required. Here we demonstrate that by means of…
The structural and electronic properties of a single pentacene molecule and a pentacene molecular crystal, an organic semiconductor, are examined by a first-principles method based on the generalized gradient approximation of density functional theory. Calculations were carried out for a triclinic unit cell containing two pentacene molecules. The bandwidths of the valence and conduction bands which determine the charge migration mechanism are found to depend strongly on the crystallographic direction. Along the triclinic reciprocal lattice vectors A and B which are orientated approximately per…
In this work, the electrical and spin properties of monolayer MoSi2X4 (X= N, P, As, and Sb) under vertical strain are investigated. The band structures state that MoSi2N4 is an indirect semiconductor, whereas other compounds are direct semiconductors. The vertical strain has been selected to modify the electrical properties. The bandgap shows a maximum and decreases for both tensile and compressive strains. The valence band at K-point displays a large spin-splitting, whereas the conduction band has a negligible splitting. On the other hand, the second conduction band has a large spin-splitting…
The spin structure of the valence and conduction bands at the $\overline{\text{K}}$ and $\overline{\text{K}}$' valleys of single-layer WS$_2$ on Au(111) is determined by spin- and angle-resolved photoemission and inverse photoemission. The bands confining the direct band gap of 1.98 eV are out-of-plane spin polarized with spin-dependent energy splittings of 417 meV in the valence band and 16 meV in the conduction band. The sequence of the spin-split bands is the same in the valence and in the conduction bands and opposite at the $\overline{\text{K}}$ and the $\overline{\text{K}}$' high-symmetr…
In traditional semiconductors with large effective Bohr radius, an electron donor creates a hydrogen-like bound state just below the conduction band edge. The properties of the impurity band arising from such hydrogenic impurities have been studied extensively during the last 70 years. In this paper we consider whether a similar bound state and a similar impurity band can exist in mixed-valence insulators, where the gap arises at low temperature due to strong electron-electron interactions. We find that the structure of the hybridized conduction band leads to an unusual bound state that can be…
In this work, the electrical properties of bilayer Antimonene with different stacking orders are studied. Density functional theory with van der Waals (vdW) correction is used to investigate the electrical performances. Two configurations demonstrate considerable bandgaps, whereas, the bandgaps are close to zero for other structures. The in-plane biaxial strain is applied to modify the electrical properties. The bandgap reaches a maximum at a specific strain level and then closes at more enormous compressive and tensile strains. The energy of three valleys ($Γ$, Q, and K) in the conduction ban…
Using density functional methods we calculated structural and electronic properties of bulk chloroform and bromoform intercalated C60, C60 2CHX3 (X=Cl,Br). Both compounds are narrow band insulator materials with a gap between valence and conduction bands larger than 1 eV. The calculated widths of the valence and conduction bands are 0.4-0.6 eV and 0.3-0.4 eV, respectively. The orbitals of the haloform molecules overlap with the $π$ orbitals of the fullerene molecules and the p-type orbitals of halogen atoms significantly contribute to the valence and conduction bands of C60 2CHX3. Charging wit…
Strain modulated electronic properties of Si/Ge core-shell nanowires along [110] direction were reported based on first principles density-functional theory calculations. Particularly, the energy dispersion relationship of the conduction/valence band was explored in detail. At the Γ point, the energy levels of both bands are significantly altered by applied uniaxial strain, which results in an evident change of band gap. In contrast, for the K vectors far away from Γ, the variation of the conduction/valence band with strain is much reduced. In addition, with a sufficient tensile strain (~1%), …
The photoinduced valence dynamics of EuNi$_2$(Si$_{0.21}$Ge$_{0.79}$)$_2$ are investigated using time-resolved X-ray absorption spectroscopy for Eu $M_5$-edge. Through the pump-probe technique with synchrotron X-ray and Ti:sapphire laser pulse, a photoinduced valence transition is observed from Eu$^{3+}$ to Eu$^{2+}$. Because the lifetime of a photoinduced state can be up to 3 ns, a metastable state is considered to be realized. By comparing the experimental results with the theoretical calculations, the photoinduced valence transition between Eu 4$f$ and conduction electrons is quantitatively…
We report scanning tunneling microscopy (STM) and spectroscopy (STS) measurements of monolayer and bilayer WSe$_2$. We measure a band gap of 2.21 $\pm$ 0.08 eV in monolayer WSe$_2$, which is much larger than the energy of the photoluminescence peak indicating a large excitonic binding energy. We additionally observe significant electronic scattering arising from atomic-scale defects. Using Fourier transform STS (FT-STS), we map the energy versus momentum dispersion relations for monolayer and bilayer WSe$_2$. Further, by tracking allowed and forbidden scattering channels as a function of energ…
