We study surface charge transfer doping of exfoliated black phosphorus (bP) flakes by copper using scanning tunneling microscopy (STM) and spectroscopy (STS) at room temperature. The tunneling spectra reveal a gap in correspondence of Cu islands, which is attributed to Coulomb blockade phenomena. Moreover, using line spectroscopic measurements across small copper islands, we exploit the potential of the local investigation, showing that the n-type doping effect of copper on bP is short-ranged. These experimental results are substantiated by first-principles simulations, which quantify the role of cluster size for an effective n-type doping of bP and explain the Coulomb blockade by an electronic decoupling of the topmost bP layer from the underlying layers driven by the copper cluster. Our results provide novel understanding, difficult to retrieve by transport measurements, of the doping of bP by copper, which appears promising for the implementation of ultra-sharp p-n junctions in bP.
In this letter, a new approach to chemically dope black phosphorus (BP) is presented, which significantly enhances the device performance of BP field-effect transistors for an initial period of 18 h, before degrading to previously reported levels. By applying 2,3,5,6-tetrafluoro-7,7,8,8-tetracyanoquinodimethane (F4-TCNQ), low ON-state resistance of 3.2 ohm.mm and high field-effect mobility of 229 cm2/Vs are achieved with a record high drain current of 532 mA/mm at a moderate channel length of 1.5 μm.
Black phosphorus (BP) has recently attracted significant interest due to its unique electronic and optical properties. Doping is an effective strategy to tune a material's electronic structures, however, the direct and controllable growth of BP with a high yield and its doping remain a great challenge. Here we report an efficient short-distance transport (SDT) growth approach and achieve the controlled growth of high quality BP with the highest yield so far, where 98% of the red phosphorus is converted to BP. The doping of BP by As, Sb, Bi, Se and Te are also achieved by this SDT growth approa…
Si-Ge interdiffusion with a high phosphorus doping level was investigated by both experiments and modeling. Ge/Si1-xGex/Ge multi-layer structures with 0.75<x_Ge<1 , a mid-10^18 to low-10^19 cm-3 P doping and a dislocation density of 10^8 to 10^9 cm-2 range were studied. The P-doped sample shows an accelerated Si-Ge interdiffusivity, which is 2-8 times of that of the undoped sample. The doping dependence of the Si-Ge interdiffusion was modelled by a Fermi-enhancement factor. The results show that Si-Ge interdiffusion coefficient is proportional to n^2/n_i^2 for the conditions studied, which ind…
The preferred location of boron and phosphorus in oxidized free-standing Si nanoparticles was investigated using a first-principles density functional approach. The calculated formation energies indicate that P should segregate to the silicon core, whereas B is equally stable in the Si and SiO_2 regions. Our models thus suggest that, in contrast with nanocrystals with H-terminated surfaces, the efficiency of phosphorus incorporation in oxidized Si nanoparticles can be improved by thermal annealing.
We study the environmental instability of mechanically exfoliated few-layer black phosphorus (BP). From continuous measurements of flake topography over several days, we observe an increase of over 200% in volume due to the condensation of moisture from air. We find that long term exposure to ambient conditions results in a layer-by-layer etching process of BP flakes. Interestingly, flakes can be etched down to single layer (phosphorene) thicknesses. BP's strong affinity for water greatly modifies the performance of fabricated field-effect transistors (FETs) measured in ambient conditions. Upo…
In amorphous materials, acceptor and donor impurities rarely dope the system (shift the Fermi level). We find out why in a-Si:H. We report simulations on B and P doping of a-Si:H and a-Si. We analyze the Electronic Density of States (EDOS) with concentrations ranging from 1.6% to 12.5% of B or P in a-Si. The results indicate that tetrahedral B and P are effective doping configurations in a-Si, but high impurity concentrations introduce defect states. Clustered B or P also introduced mid-gap states. For a-Si:H, we report that both B(3,1) and P(3,1) (B or P atom bonded with three Si atoms and on…
Black phosphorus consists of stacked layers of phosphorene, a two-dimensional semiconductor with promising device characteristics. We report the realization of a widely tunable bandgap in few-layer black phosphorus doped with potassium using an in-situ surface doping technique. Through band-structure measurements and calculations, we demonstrate that a vertical electric field from dopants modulates the bandgap owing to the giant Stark effect and tunes the material from a moderate-gap semiconductor to a band-inverted semimetal. At the critical field of this band inversion, the material becomes …
Synergistic Effects of Phosphorus Doping and Oxygen Vacancies on Formaldehyde Oxidation over CeO$_2$(111): A First Principles Investigation
Université de Lorraine（洛林大学）；CNRS（法国国家科学研究中心）；LEMTA（材料力学与转化实验室）；Université de Monastir（莫纳斯特尔大学）；Faculté des Sciences de Monastir（莫纳斯特尔理学院）；Laboratoire de la matière condensée et nanosciences LR11ES40（凝聚态物质与纳米科学实验室 LR11ES40）；Laboratoire Lorrain de Chimie Moléculaire（洛林分子化学实验室）；Université Lyon 1（里昂第一大学）；IRCELYON（催化、材料和表面研究所）；UMR 5256（联合研究单位 5256）
Black phosphorus thin films might offer attractive alternatives to narrow gap compound semiconductors for optoelectronics across mid- to near-infrared frequencies. In this work, we calculate the optical conductivity tensor of multilayer black phosphorus thin films using the Kubo formula within an effective low-energy Hamiltonian. The optical absorption spectra of multilayer black phosphorus are shown to vary sensitively with thickness, doping, and light polarization. In conjunction with experimental spectra obtained from infrared absorption spectroscopy, we also discuss the role of interband c…
Tuning band gaps in two-dimensional (2D) materials is of great interest in the fundamental and practical aspects of contemporary material sciences. Recently, black phosphorus (BP) consisting of stacked layers of phosphorene was experimentally observed to show a widely tunable band gap by means of the deposition of potassium (K) atoms on the surface, thereby allowing great flexibility in design and optimization of electronic and optoelectronic devices. Here, based on the density-functional theory calculations, we demonstrates that the donated electrons from K dopants are mostly localized at the…
We study the effect of boron (B) and Phosphorous (P) co-doping on electronic and optical properties of graphitic carbon nitride (g-C$_3$N$_4$ or GCN) monolayer using density functional simulations. The energy band structure indicates that the incorporation of B and P into a hexagonal lattice of GCN reduces the energy band gap from $3.1$ for pristine GCN to $1.9$ eV, thus extending light absorption toward the visible region. Moreover, on the basis of calculating absorption spectra and dielectric function, the co-doped system exhibits an improved absorption intensity in the visible region and mo…
Nominally-pure black phosphorus (BP) is commonly found to be a p-type semiconductor, suggesting the ubiquitious presence of impurity species or intrinsic, charged defects. Moreover, scanning tunnelling microscopy (STM) images of black phosphorus reveal the presence of long-ranged double-lobed defect features superimposed onto the surface atomic lattice. We show that both the p-type doping of BP and the defect features observed in STM images can be attributed to substitutional tin impurities. We show that black phosphorus samples produced through two common synthesis pathways contain tin impuri…
This paper reports a few-layer black phosphorus thickness pattern fabricated by a top-down nanofabrication approach. This was achieved by a new wet etching process that can etch selected regions of few-layer black phosphorus with an atomic layer accuracy. This method is deep-UV and e-beam lithography process compatible,and is free of oxygen and other common doping sources. It provides a feasible patterning approach for largescale manufacturing of few-layer BP materials and devices.
The electronic properties of the layered black phosphorus (black-P) and its monolayer counterpart phosphorene are investigated by using the first-principles calculations based on the density functional theory (DFT). The room-temperature electronic transport coefficients are evaluated within the semi-classical Boltzmann theory. The electrical conductivity exhibits anisotropic behavior while the Seebeck coefficient is almost isotropic. At the optimal doping level and room temperature, bulk black-P and phosphorene are found to have large thermoelectric power factors of 118.4 and 138.9 μWcm-1K-2, …
We examine the electronic properties of 2D electron gas in black phosphorus multilayers in the presence of a perpendicular magnetic field, highlighting the role of in-plane anisotropy on various experimental quantities such as ac magneto-conductivity, screening, and magneto-plasmons. We find that resonant structures in the ac conductivity exhibits a red-shift with increasing doping due to inter-band coupling, $γ$. This arises from an extra correction term in the Landau energy spectrum proportional to $n^2γ^2$ ($n$ is Landau index), up to second order in $γ$. We found also that Coulomb interact…
BiVO4, a visible-light response photocatalyst, has shown tremendous potential because of abundant raw material sources, good stability and low cost. There exist some limitations for further applicaitions due to poor capability to separate electron-hole pairs. In fact, a single-component modification strategy is barely adequate to obtain highy efficient photocatalytic performance. In this work, P substituted some of the V atoms from VO4 oxoanions, namely P was doped into the V sites in the host lattice of BiVO4 by a hydrothermal route. Meanwhile, Ag as an attractive and efficient electron-cocat…
Few-layer black phosphorus, a new elemental 2D material recently isolated by mechanical exfoliation, is a high-mobility layered semiconductor with a direct bandgap that is predicted to strongly depend on the number of layers, from 0.35 eV (bulk) to 2.0 eV (single-layer). Therefore, black phosphorus is an appealing candidate for tunable photodetection from the visible to the infrared part of the spectrum. We study the photoresponse of field-effect transistors (FETs) made of few-layer black phosphorus (3 nm to 8 nm thick), as a function of excitation wavelength, power and frequency. In the dark …
Zinc Phosphide ($Zn_3P_2$) could be the basis for cheap and highly efficient solar cells. Its use in this regard is limited by the difficulty in n-type doping the material. In an effort to understand the mechanism behind this, the energetics and electronic structure of intrinsic point defects in zinc phosphide are studied using generalized Kohn-Sham theory and utilizing the Heyd, Scuseria, and Ernzerhof (HSE) hybrid functional for exchange and correlation. Novel 'perturbation extrapolation' is utilized to extend the use of the computationally expensive HSE functional to this large-scale defect…
We realize p-p'-p junctions in few-layer black phosphorus (BP) devices, and use magneto-transport measurements to study the equilibration and transmission of edge states at the interfaces of regions with different charge densities. We observe both full equilibration, where all edge channels equilibrate and are equally partitioned at the interfaces, and partial equilibration, where only equilibration only takes place among modes of the same spin polarization. Furthermore, the inner p'-region with low-doping level in the junction can function as a filter for highly doped p-regions which demonstr…
Functionalization of atomically thin nanomaterials enables the tailoring of their chemical, optical, and electronic properties. Exfoliated black phosphorus, a layered two-dimensional semiconductor exhibiting favorable charge carrier mobility, tunable bandgap, and highly anisotropic properties, is chemically reactive and degrades rapidly in ambient conditions. In contrast, here we show that covalent aryl diazonium functionalization suppresses the chemical degradation of exfoliated black phosphorus even following weeks of ambient exposure. This chemical modification scheme spontaneously forms ph…
Utilizing a combination of low-temperature scanning tunneling microscopy/spectroscopy (STM/STS) and electronic structure calculations, we characterize the structural and electronic properties of single atomic vacancies within several monolayers of the surface of black phosphorus. We illustrate, with experimental analysis and tight-binding calculations, that we can depth profile these vacancies and assign them to specific sublattices within the unit cell. Measurements reveal that the single vacancies exhibit strongly anisotropic and highly delocalized charge density, laterally extended up to 20…
A fully microscopic model of the doping-dependent exciton and trion line widths in the absorption spectra of monolayer transition metal dichalcogenides in the low temperature and low doping regime is explored. The approach is based on perturbation theory and avoids the use of phenomenological parameters. In the low-doping regime, we find that the trion line width is relatively insensitive to doping levels while the exciton line width increases monotonically with doping. On the other hand, we argue that the trion line width shows a somewhat stronger temperature dependence. The magnitudes of the…
Coulomb interaction and its screening play an important role in many physical phenomena of materials ranging from optical properties to many-body effects including superconductivity. Here, we report on a systematic study of dielectric screening in few-layer black phosphorus (BP), a two-dimensional material with promising electronic and optical characteristics. We use a combination of a tight-binding model and rigorously determined bare Coulomb interactions, which allows us to consider relevant microscopic effects beyond the long-wavelength limit. We calculate the dielectric function of few-lay…
We report ambipolar transport properties in black phosphorus using an electric-double-layer transistor (EDLT) configuration. The transfer curve clearly exhibits ambipolar transistor behavior with an ON-OFF ratio of 5*10^3. The band gap was determined as = 0.35 eV from the transfer curve, and Hall-effect measurements revealed that the hole mobility was ~ 190 cm^2/Vs at 170 K, which is one order of magnitude larger than the electron mobility. By inducing an ultra-high carrier density of ~ 10^14 cm^-2, an electric-field-induced transition from the insulating state to the metallic state was realiz…
We show that the optical and electronic properties of nanocrystalline silicon can be efficiently tuned using impurity doping. In particular, we give evidence, by means of ab-initio calculations, that by properly controlling the doping with either one or two atomic species, a significant modification of both the absorption and the emission of light can be achieved. We have considered impurities, either boron or phosphorous (doping) or both (codoping), located at different substitutional sites of silicon nanocrystals with size ranging from 1.1 nm to 1.8 nm in diameter. We have found that the cod…
Black phosphorus is a quasi-two-dimensional layered semiconductor with a narrow direct band gap of 0.3 eV. A giant surface Stark effect can be produced by the potassium doping of black phosphorus, leading to a semiconductor to semimetal phase transition originating from the creation of a strong surface dipole and associated band bending. By using time- and angle-resolved photoemission spectroscopy, we report the partial photoinduced screening of this band bending by the creation of a compensating surface photovoltage. We further resolve the detailed dynamics of this effect at the pertinent tim…
Despite the interest in a chlorine monolayer on Si(100) as an alternative to hydrogen resist for atomic-precision doping, little is known about its interaction with dopant-containing molecules. We used the density functional theory to evaluate whether a chlorine monolayer on Si(100) is suitable as a resist for \ce{PH3}, \ce{PCl3}, and \ce{BCl3} molecules. We calculated reaction pathways for \ce{PH3}, \ce{PCl3}, and \ce{BCl3} adsorption on a bare and Cl-terminated Si(100)-2$\times$1 surface, as well as for \ce{PH3} adsorption on H-terminated Si(100)-2$\times$1, which is widely used in current t…
The photovoltaic effect is one of the fundamental light-matter interactions in light energy harvesting. In conventional photovoltaic solar cells, the photogenerated charge carriers are extracted by the built-in electric field of a PN junction, typically defined by ionic dopants in a semiconductor. In atomically thin semiconductors, the doping level can be controlled by the field-effect without need of implanting dopants in the lattice, which makes 2D semiconductors prospective materials to implement electrically tunable PN junctions. However, most 2D semiconducting materials do not show ambipo…
Thin flakes of black phosphorus (BP) are a two-dimensional (2D) semiconductor whose energy gap is predicted being sensitive to the number of layers and external perturbations. Very recently, it was found that a simple method of potassium (K) doping on the surface of BP closes its band gap completely, producing a Dirac semimetal state with a linear band dispersion in the armchair direction and a quadratic one in the zigzag direction. Here, based on first-principles density functional calculations, we predict that, beyond the critical K density of the gap closure, 2D massless Dirac Fermions (i.e…
We show that doped cubic iron pyrite, which is a diamagnetic semiconductor, becomes ferromagnetic when $p$-type doped. We furthermore find that this material can exhibit high spin polarization both for tunneling and transport devices. These results are based on first principles electronic structure and transport calculations. This illustrates the use of $p$-type doping without magnetic impurities as a strategy for obtaining ferromagnetic semiconducting behavior, with implications for spintronic applications that require both magnetic ordering and good mobility. This is a combination that has b…
Two-dimensional (2D) semiconducting transition metal dichalcogenides (TMDCs) and black phosphorus (BP) have beneficial electronic, optical, and physical properties at the few-layer limit. As atomically thin materials, 2D TMDCs and BP are highly sensitive to their environment and chemical modification, resulting in a strong dependence of their properties on substrate effects, intrinsic defects, and extrinsic adsorbates. Furthermore, the integration of 2D semiconductors into electronic and optoelectronic devices introduces unique challenges at metal-semiconductor and dielectric-semiconductor int…
Ultrafast nonlinear Hall effect in black phosphorus
Fritz Haber Institute of the Max Planck Society（马克斯·普朗克学会弗里茨·哈伯研究所）；KTH Royal Institute of Technology（皇家理工学院）；CNR-ISM, Division of Ultrafast Processes in Materials (FLASHit)（意大利国家研究委员会材料科学研究所超快过程部门（FLASHit））；CELIA, University of Bordeaux–CNRS–CEA（波尔多大学-法国国家科学研究中心-法国原子能和替代能源委员会联合实验室）；Beijing National Laboratory for Condensed Matter Physics, Chinese Academy of Sciences（中国科学院凝聚态物理国家实验室）；Institute for Optics and Atomic Physics, Technical University Berlin（柏林工业大学光学与原子物理研究所）；Department of Physics, Tor Vergata University of Rome（罗马托尔维尔加塔大学物理系）
With a semiconducting band gap and high charge carrier mobility, two-dimensional (2D) black phosphorus (BP), often referred to as phosphorene, holds significant promise for next generation electronics and optoelectronics. However, as a 2D material, it possesses a higher surface area to volume ratio than bulk BP, suggesting that its chemical and thermal stability will be modified. Herein, an atomic-scale microscopic and spectroscopic study is performed to characterize the thermal degradation of mechanically exfoliated 2D BP. From in situ scanning/transmission electron microscopy, decomposition …
We study the effect of surface adsorption of 27 different adatoms on the electronic and magnetic properties of monolayer black phosphorus using density functional theory. Choosing a few representative elements from each group, ranging from alkali metals (group I) to halogens (group VII), we calculate the band structure, density of states, magnetic moment and effective mass for the energetically most stable location of the adatom on monolayer phosphorene. We predict that group I metals (Li, Na, K), and group III adatoms (Al, Ga, In) are effective in enhancing the n-type mobile carrier density, …
We develop theory models for both ballistic and disordered superconducting monolayer black phosphorus devices in the presence of magnetic exchange field and strain. The ballistic case is studied through a microscopic Bogoliubov-de Gennes formalism while for the disordered case we formulate a quasiclassical model. Utilizing the two models, we theoretically study the response of supercurrent to an externally applied magnetic field in two-dimensional black phosphorus Josephson junctions. Our results demonstrate that the response of the supercurrent to a perpendicular magnetic field in ballistic s…
Black phosphorus (BP), a layered van der Waals (vdW) crystal, has unique in-plane band anisotropy and many resulting anisotropy properties such as the effective mass, electron mobility, optical absorption, thermal conductivity and plasmonic dispersion. However, whether anisotropic or isotropic charge screening exist in BP remains a controversial issue. Based on first-principles calculations, we study the screening properties in both of single-layer and bulk BP, especially concerning the role of doping. Without charge doping, the single-layer and bulk-phase BP show slight anisotropic screening.…
Arsenic doping in silicides has been much less studied compared with phosphorus. In this study, superconductivity is successfully induced by As doping in Mo$_5$Si$_3$. The superconducting transition temperature ($T_c$) reaches 7.7 K, which is higher than those in previously known W$_5$Si$_3$-type superconductors. Mo$_5$Si$_2$As is a type-II BCS superconductor with upper and lower critical fields of 6.65 T and 22.4 mT, respectively. In addition, As atoms are found to selectively take the 8$h$ sites in Mo$_5$Si$_2$As. The emergence of superconductivity is possibly due to the shift of Fermi level…
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…
Magnetic doping with transition metal ions is the most widely used approach to break timereversal symmetry in a topological insulator, a prerequisite for unlocking the TIs exotic potential. Recently, we reported the doping of Bi2Te3 thin films with rare earth ions, which, owing to their large magnetic moments, promise commensurately large magnetic gap openings in the topological surface states. However, only when doping with Dy has a sizable gap been observed in angle-resolved photoemission spectroscopy, which persists up to room-temperature. Although disorder alone could be ruled out as a cau…
Raman spectra of polycrystalline NdFeAsO1-xFx (x=0.0, 0.1, 0.2) compound have been systematically investigated as functions of temperature and fluorine concentration. Scanning electron microscopic and Raman microscopic characterization demonstrates that the polycrystalline samples mainly contain two phases, i.e. superconductor NdFeAsO1-xFx compound and a MnP-type FeAs phase, with dissimilar characteristic Raman bands. It was found that fluorine doping leads to structure disorder in the insulator Nd-O layers and high temperature coefficient of Fe-As vibrational mode.
The design of stacks of layered materials in which adjacent layers interact by van der Waals forces[1] has enabled the combination of various two-dimensional crystals with different electrical, optical and mechanical properties, and the emergence of novel physical phenomena and device functionality[2-8]. Here we report photo-induced doping in van der Waals heterostructures (VDHs) consisting of graphene and boron nitride layers. It enables flexible and repeatable writing and erasing of charge doping in graphene with visible light. We demonstrate that this photo-induced doping maintains the high…
The nanoscopic magneto-electronic phase separation in doped La1-xSrxCoO3 perovskites was studied with local probes. The phase separation is directly observed by Mössbauer spectroscopy in the studied doping range of 0.05 <= x <= 0.25 both at room-temperature as well as in the low temperature magnetic phase. Extended with current synchrotron based X-ray spectroscopies, these data help to characterize the volume as well as the local electric and magnetic properties of the distinct phases. A simple model based on a random distribution of the doping Sr ions describes well both the evolution of the …
The n-type doping of Ge is a self-limiting process due to the formation of vacancy-donor complexes (DnV with n <= 4) that deactivate the donors. This work unambiguously demonstrates that the dissolution of the dominating P4V clusters in heavily phosphorus-doped Ge epilayers can be achieved by millisecond-flash lamp annealing at about 1050 K. The P4V cluster dissolution increases the carrier concentration by more than three-fold together with a suppression of phosphorus diffusion. Electrochemical capacitance-voltage measurements in conjunction with secondary ion mass spectrometry, positron anni…
A novel and direct method is proposed to assess the doping limits of semiconducting materials. Applied to the case of ZnO, our first-principles calculations demonstrate that p-type ZnO is thermodynamically unstable.
We study a thermal gradient induced current $\left(I_{th}\right)$ flow in potassium-doped two-dimensional anisotropic black phosphorus (BP) with semi-Dirac dispersion. The prototype device is a BP channel clamped between two contacts maintained at unequal temperatures. The choice of BP lies in the predicted efficient thermolectric behaviour. A temperature-induced difference in the Fermi levels of the two contacts drives the current (typified by the electro-thermal conductance) which we calculate using the Landauer transport equation. The current shows an initial rise when the device is operate…
Frustration from Localized Zhang-Rice States: A Unified Theory of Doping-Driven Magnetic Transitions in Cuprates
Beijing National Laboratory for Condensed Matter Physics and Institute of Physics, Chinese Academy of Sciences（中国科学院物理研究所）；School of Physical Sciences, University of Chinese Academy of Sciences（中国科学院大学物理科学学院）；Key Laboratory of Artificial Structures and Quantum Control (Ministry of Education), School of Physics and Astronomy, Shanghai Jiao Tong University（上海交通大学物理与天文学院人工结构与量子控制教育部重点实验室）
Solid state synthesis and physical mechanisms of electrical conductivity variation in polycrystalline, strontium doped indium oxide In2O3:(SrO)x were investigated for materials with different doping levels at different temperatures (T=20-300 C) and ambient atmosphere content including humidity and low pressure. Gas sensing ability of these compounds as well as the sample resistance appeared to increase by 4 and 8 orders of the magnitude, respectively, with the doping level increase from zero up to x=10%. The conductance variation due to doping is explained by two mechanisms: acceptor-like elec…
Ge-on-Si structures in-situ doped with phosphorus or arsenic via metal organic chemical vapor deposition (MOCVD) were investigated. Surface roughness, strain, threading dislocation desnity, Si-Ge interdiffusion, dopant diffusion, and photoluminescence were characterized to study the impacts of defect annealing and Si substrate offcut effects on the Ge film quality and most importantly, the light emission properties. All samples have a smooth surface (roughness < 1.5 nm), and the Ge films have a small tensile strain of 0.2%. As-grown P and As-doped Ge films have threading dislocaiton densities …
Lewis acids like tris(pentafluorophenyl)borane (BCF) offer promising routes for efficient $p$-doping of organic semiconductors. The intriguing experimental results achieved so far call for a deeper understanding of the underlying doping mechanisms. In a first-principles work, based on state-of-the-art density-functional theory and many-body perturbation theory, we investigate the electronic and optical properties of donor/acceptor complexes formed by quarterthiophene (4T) doped by BCF. For reference, hexafluorobenzene (C$_6$F$_6$) and BF$_3$ are also investigated as dopants for 4T. Modelling t…
Superconductivity up to 30 K in charge neutrally doped BaFe2[As(1-x)P(x)]2 has been ascribed to chemical pressure, caused by the shrinking unit cell. But the latter induces no superconductivity in [Ba(1-x)Sr(x)]Fe2As2 in spite of the same volume range. We show that the spin-density-wave (SDW) state of BaFe2As2 becomes suppressed in BaFe2[As(1-x)P(x)]2 by a subtle reorganization of the crystal structure, where arsenic and phosphorus are located at different coordinates z(As), z(P). High-resolution X-ray diffraction experiments with BaFe2[As(1-x)P(x)]2 single crystals reveal almost unchanged Fe-…
The doping of wide gap semiconductors is an interesting problem both from the scientific and technological point of view. A well known example of this problem is the doping of Cu$_2$O. The only element which has produced an order of magnitude increase in the conductivity of Cu$_2$O bulk samples is chlorine, as previously reported by us and others. However the solar cells produced with this material do not show any improvement in performances because of the reduction in the minority carrier diffusion length. In this paper we investigate the effect of other impurities in order to check their pos…
While doping is widely used for tuning physical properties of perovskites in experiments, it remains a challenge to exactly know how doping achieves the desired effects. Here, we propose an empirical and computationally tractable model to understand the effects of doping with Fe-doped BaTiO$_{3}$ as an example. This model assumes that the lattice sites occupied by Fe ion and its nearest six neighbors lose their ability to polarize, giving rise to a small cluster of defective dipoles. Employing this model in Monte-Carlo simulations, many important features like reduced polarization and the conv…
Buried two dimensional electron gasses (2DEGs) have recently attracted considerable attention as a testing ground for both fundamental physics and quantum computation applications. Such 2DEGs can be created by phosphorus delta (δ) doping of silicon, a technique in which a dense and narrow dopant profile is buried beneath the Si surface. Phosphorous δ-doping is a particularly attractive platform for fabricating scalable spin quantum bit architectures, compatible with current semiconductor technology. The band structure of the δ-layers that underpin these devices has been studied intensely using…
A microscopic model for describing ferroelectric nanoparticles is proposed which allows us to calculate the polarization as a function of an external electric field, the temperature, the defect concentration and the particle size. The interaction of the constituents of the material, arranged in layers, depends on both the coupling strength at the surface and that of defect shells in addition to the bulk values. The analysis is based on an Ising model in a transverse field, modified in such a manner to study the influence of size and doping effects on the hysteresis loop of the nanoparticles. U…
