A recently predicted two dimensional (2D) carbon allotrope, tetrahex-carbon consisting of tetragonal and hexagonal rings, draws research interests due to its unique mechanical and electronic properties. Tetrahex-C shows ultrahigh strength, negative Poisson ratio, a direct band gap and high carrier mobility. In this work, we employ first-principles density-functional theory calculations to explore the directional dependence of electronic properties such as carrier effective mass and mobility in tetrahex-C. Tetrahex-C demonstrates strong anisotropicity in effective mass of charge carrier and therefore its mobility (electric conductance) exhibits a strong orientation preference. More interesting, we find that such unique anisotropic carrier effective mass and mobility can be controlled by simple uniaxial strain. The orientation dependence of effective mass can be dramatically rotated by 90 degrees through applying uniaxial tensile strain beyond ~ 7% (11%) in the armchair direction for the hole (electron). As a result, the intrinsic carrier mobility in tetrahex-C is significantly enhanced. The results are useful for potential electronic and mechanical applications in tetrahex-C.
Tetrahex-carbon is a recently predicted two dimensional (2D) carbon allotrope which is composed of tetragonal and hexagonal rings. Unlike flat graphene, this new 2D carbon structure is buckled, possesses a direct band gap ~ 2.6 eV and high carrier mobility with anisotropic feature. In this work, we employ first-principles density-functional theory calculations to explore mechanical properties of tetrahex-C under uniaxial tensile strain. We find that tetrahex-C demonstrates ultrahigh ideal strength, outperforming both graphene and penta-graphene. It shows superior ductility and sustains uniaxia…
The existence of a new two dimensional CN2 structure was predicted using ab-initio molecular dynamics (AIMD) and density-functional theory calculations. It consists tetragonal and hexagonal rings with C-N and N-N bonds arranged in a buckling plane, isostructural to tetrahex-carbon allotrope. It is thermodynamically and kinetically stable suggested by its phonon spectrum and AIMD. This nanosheet has high concentration of N and contains N-N single bonds with an energy density of 6.3 kJ/g, indicating potential applications as high energy density materials. It possesses exotic mechanical propertie…
Terahertz Raman spectroscopy was performed on high-mobility organic single-crystal semiconductors, by which the phonon energy at the Gamma point was qualified as a function of external uniaxial strain. The observation of peak shifts in Raman modes under uniaxial strain revealed that application of an external strain can effectively tune the intermolecular vibration that particularly correlates electron-phonon coupling. Terahertz Raman spectroscopy conducted in conjunction with molecular dynamics simulation provides an in-depth understanding of the recently discovered very large strain effect o…
Charge transport in Rubrene single crystals under uniaxial mechanical strain is systematically investigated in the crystal's two in-plane transport directions both under tensile and compressive strain applied parallel or perpendicular to the current direction. The density of trap states remains unchanged. The field-effect mobility as a benchmark figures for intermolecular transport is found to increase with compressive strain and vice versa with a magnitude of -1.5 cm2/Vs per percent of strain independently of tranport direction. A very remarkable result is the mobility change when the crystal…
We explore the impact of strain on charge carrier mobility of monolayer $α$, $β$, $γ$ and $δ$-P, the four well known atomically thin allotropes of phosphorus, using density functional theory. Owing to the highly anisotropic band dispersion, the charge carrier mobility of the pristine allotropes is significantly higher (more than 5 times in some cases) in one of the principal directions (zigzag or armchair) as compared to the other. Uniaxial strain (upto 6% compressive/tensile) leads to bandgap alteration in each of the allotropes, especially a direct to indirect bandgap semiconductor transitio…
The key obstacle toward realizing integrated gallium nitride (GaN) electronics is its low hole mobility. Here, we explore the possibility of improving the hole mobility of GaN via epitaxial matching to II-IV nitride materials that have recently become available, namely ZnGeN$_2$ and MgSiN$_2$. We perform state-of-the-art calculations of the hole mobility of GaN using the ab initio Boltzmann transport equation. We show that effective uniaxial compressive strain of GaN along the $[1\bar{1}00]$ by lattice matching to ZnGeN$_2$ and MgSiN$_2$ results in the inversion of the heavy hole band and spli…
We describe an apparatus for performing constant strain rate deformations of polymer glasses while simultaneously measuring the segmental mobility with an optical probe reorientation method. Poly(methyl methacrylate) glasses were deformed at Tg - 19 K, for local strain rates between 3.7x10-5/s and 1.2x10-4/s. In these experiments, the mobility initially increases in the pre-yield regime, by a factor of 40 to 160, as compared to the undeformed PMMA glass. The mobility then remains constant after yield, even as the stress is decreasing due to strain softening. This is consistent with the view th…
Strain engineering is an important method for tuning the properties of semiconductors and has been used to improve the mobility of silicon transistors for several decades. Recently, theoretical studies have predicted that strain can also improve the mobility of two-dimensional (2D) semiconductors, e.g. by reducing intervalley scattering or lowering effective masses. Here, we experimentally show strain-enhanced electron mobility in monolayer MoS2 transistors with uniaxial tensile strain, on flexible substrates. The on-state current and mobility are nearly doubled with tensile strain up to 0.7%,…
Regulation of electronic structure and mobility cut-on rate in two-dimensional transition metal dichalcogenides (TMDs) has attracted much attention because of its potential in electronic device design. The anisotropic Raman scattering and mobility cut-on rate of monolayer unique distorted-1T(1Td) ReS2 with external strain are determined theoretically based on the density function theory. The angle-dependent Raman spectrum of Ag-like, Eg-like and Cp models are used to discriminate and analysis structural anisotropy; the strain is exploited to adjust the structural symmetry and electronic struct…
The discovery of two-dimensional electron gases (2DEGs) in SrTiO3-based heterostructures provides new opportunities for nanoelectronics. Herein, we create a new type of oxide 2DEG by the epitaxial-strain-induced polarization at an otherwise nonpolar perovskite-type interface of CaZrO3/SrTiO3. Remarkably, this heterointerface is atomically sharp, and exhibits a high electron mobility exceeding 60,000 cm2V-1s-1 at low temperatures. The 2DEG carrier density exhibits a critical dependence on the film thickness, in good agreement with the polarization induced 2DEG scheme.
Using the first-principles calculations based on density functional theory, we systematically investigate the strain-engineering (tensile and compressive strain) electronic, mechanical and transport properties of monolayer penta-SiC$_2$. By applying an in-plane tensile or compressive strain, it is easy to modulate the electronic band structure of monolayer penta-SiC$_2$, which subsequently changes the effective mass of carriers. Furthermore, the obtained electronic properties are predicted to change from indirectly semiconducting to metallic. More interestingly, at room temperature, uniaxial s…
Strain engineering provides an effective way of tailoring the electronic and optoelectronic properties of semiconductor nanomaterials and nanodevices, giving rise to novel functionalities. Here, we present direct experimental evidence of strain-induced modifications of hole mobility in individual GaAs nanowires, using in situ transmission electron microscopy (TEM). The conductivity of the nanowires varied with applied uniaxial tensile stress, showing an initial decrease of ~5-20% up to a stress of 1~ 2 GPa, subsequently increasing up to the elastic limit of the nanowires. This is attributed to…
We have theoretically investigated the intrinsic carrier mobility in semimetals with distorted Dirac cones under both longitudinal and transverse acoustic phonon scattering. An analytic formula for the carrier mobility was obtained. It shows that tilting significantly reduces the mobility. The theory was then applied to 8B-Pmmn borophene and borophane (fully hydrogenated borophene), both of which have tilted Dirac cones. The predicted carrier mobilities in 8B-Pmmn borophene at room temperature are both higher than that in graphene. For borophane, despite its superhigh Fermi velocity, the carri…
BAs is III-V semiconductor with ultra-high thermal conductivity, but many of its electronic properties are unknown. This work applies predictive atomistic calculations to investigate the properties of BAs heterostructures, such as strain effects on band alignments and carrier mobility, considering BAs as both a thin film and a substrate for lattice-matched materials. The results show that strain decreases the band gap independent of sign or direction. In addition, biaxial tensile strain increases the in-plane electron and hole mobilities by more than 60% compared to the unstrained values due t…
The doping and strain effects on the electron transport of monolayer MoS_2 are systematically investigated using the first-principles calculations with Boltzmann transport theory. We estimate the mobility has a maximum 275 cm^2/(Vs) in the low doping level under the strain-free condition. The applying a small strain (3%) can improve the maximum mobility to 1150 cm^2/(Vs) and the strain effect is more significant in the high doping level. We demonstrate that the electric resistance mainly due to the electron transition between K and Q valleys scattered by the M momentum phonons. However, the st…
First-principles carrier mobility and optical absorption of strained ZnO with self-consistent Hubbard interactions
Korea Institute for Advanced Study（韩国高等研究院）；Oden Institute for Computational Engineering and Sciences, The University of Texas at Austin（德克萨斯大学奥斯汀分校奥登计算工程与科学学院）；Department of Physics, The University of Texas at Austin（德克萨斯大学奥斯汀分校物理系）
Localized residual stress and elastic strain concentrations in microelectronic devices often affect the electronic performance, resistance to thermomechanical damage, and, likely, radiation tolerance. A primary challenge for characterization of these concentrations is that they exist over sub-$μ$m length-scales, precluding their characterization by more traditional residual stress measurement techniques. Here we demonstrate the use of synchrotron X-ray -based differential aperture X-ray microscopy (DAXM) as a viable, non-destructive means to characterize these stress and strain concentrations …
Transport properties of holes in InP nanowires were calculated considering electron-phonon interaction via deformation potentials, the effect of temperature and strain fields. Using molecular dynamics, we simulate nanowire structures, LO-phonon energy renormalization and lifetime. The valence band ground state changes between light- and heavy-hole character, as the strain fields and the nanowire size are changed. Drastic changes in the mobility arise with the onset of resonance between the LO-phonons and the separation between valence subbands.
We investigate the conduction-band structure and electron mobility in rocksalt ScN based on density functional theory. The first-principles band structure allows us to obtain band velocities and effective masses as a function of energy. Electron-phonon scattering is assessed by explicitly computing the $q$-dependent electron-phonon matrix elements, with the inclusion of the long-range electrostatic interaction. The influence of free-carrier screening on the electron transport is assessed using the random phase approximation. We find a notable enhancement of electron mobility when the carrier c…
Heteroepitaxial structures based on Bi$_{2}$Te$_{3}$-type topological insulators (TIs) exhibit exotic quantum phenomena. For optimal characterization of these phenomena, it is desirable to control the interface structure during film growth on such TIs. In this process, adatom mobility is a key factor. We demonstrate that Pb mobility on the Bi$_{2}$Te$_{3}$(111) surface can be modified by the engineering local strain, ε, which is induced around the point-like defects intrinsically forming in the Bi$_{2}$Te$_{3}$(111) thin film grown on a Si(111)-7 $\times$ 7 substrate. Scanning tunneling micros…
Tin monoxide is an interesting two-dimensional material because of the rare oxide semiconductor with bipolar conductivity. However, the lower room temperature mobility limits the applications of SnO in the future. Thus, we systematically investigate the effects of the different layer structures and strains on the electron-phonon coupling and phonon-limited mobility of SnO. The A2u phonon mode in the high frequency region is the main contributor coupling with electron for the different layer structures. And the orbital hybridization of Sn atoms existing only in bilayer structure changes the con…
Transistors based on III-V semiconductor materials have been used for a variety of analog and high frequency applications driven by the high electron mobilities in III-V materials. On the other hand, the hole mobility in III-V materials has always lagged compared to group-IV semiconductors such as silicon and germanium. In this paper we explore the used of strain and heterostructure design guided by bandstructure modeling to enhance the hole mobility in III-V materials. Parameters such as strain, valence band offset, effective masses and splitting between the light and heavy hole bands that ar…
We measured basic parameters such as the lifetime, mobility, and diffusion constant of trapped paraexcitons in cuprous oxide at very low temperatures (below 1 K) using a dilution refrigerator. To obtain these parameters, we observed the space- and time-resolved luminescence spectrum of paraexcitons in strain-induced trap potential. We extracted the lifetime of 410 ns from the measurements of the decay of the luminescence intensity. By comparing the experimental results and numerical calculations, we found that the mobility and the diffusion constant increase as the temperature of the paraexcit…
We report a direct correlation between carrier mobility and Raman topography of epitaxial graphene (EG) grown on silicon carbide (SiC). We show the Hall mobility of material on the Si-face of SiC [SiC(0001)] is not only highly dependent on thickness uniformity but also on monolayer strain uniformity. Only when both thickness and strain are uniform over a significant fraction (> 40%) of the device active area does the mobility exceed 1000 cm2/V-s. Additionally, we achieve high mobility epitaxial graphene (18,100 cm2/V-s at room temperature) on the C-face of SiC [SiC(000-1)] and show that carrie…
This work reports the strain effect on the electrical properties of highly doped n-type single crystalline cubic silicon carbide (3C-SiC) transferred onto a 6-inch glass substrate employing an anodic bonding technique. The experimental data shows high gauge factors of -8.6 in longitudinal direction and 10.5 in transverse direction along the [100] orientation. The piezoresistive effect in the highly doped 3C-SiC film also exhibits an excellent linearity and consistent reproducibility after several bending cycles. The experimental result was in good agreement with the theoretical analysis based …
The coupling of optical and electronic degrees of freedom together with quantum confinement in low-dimensional electron systems is particularly interesting for achieving exotic functionalities in strongly correlated oxide electronics. Recently, high room-temperature mobility has been achieved for a large bandgap transparent oxide - BaSnO$_3$ upon extrinsic La or Sb doping, which has excited significant research attention. In this work, we report the observation of room-temperature ferromagnetism in BaSnO$_3$ thin films and the realization of a two-dimensional electron gas (2DEG) on the surface…
We show that in monomeric supercooled liquids and glasses that are plastically flowing at a constant shear stress $σ$ while being deformed with strain rate $\dotε$, the microscopic structural relaxation time $τ_{\rm str}$ is given by the universal relation $σ/G_\infty\dotε$ with $G_\infty$ a modulus. This equality holds for all rheological regimes from temperatures above the glass transition all the way to the athermal limit, and arises from the competing effects of elastic loading and viscous dissipation. In macromolecular (polymeric) glasses, however, the stress decouples from this relaxatio…
Enhancement of the electronic thermoelectric properties of bulk strained silicon-germanium alloys using the scattering relaxation times from first principles
Silicon-Germanium (Si$_{1-x}$Ge$_x$) layers are commonly used as stressors in the gate of MOSFET devices. They are expected to introduce a beneficial stress in the drift and channel regions to enhance the electron mobility. When reducing the gate lateral size, one of the major issues is the stress relaxation which results in a significant decrease in the electron mobility. We report a new morphological evolution of a strained epitaxial SiGe nanolayer on a silicon gate (mesa) driven by strain inhomogeneity due to finite-size effects. Unlike the self-induced instability of strained films, this e…
Newly fabricated monolayer phosphorene and its few-layer structures are expected to be promising for electronic and optical applications because of their finite direct band gaps and sizable but anisotropic electronic mobility. By first-principles simulations, we show that this unique anisotropic conductance can be controlled by using simple strain conditions. With the appropriate biaxial or uniaxial strain, we can rotate the preferred conducting direction by 90 degrees. This will be of useful for exploring quantum Hall effects, and exotic electronic and mechanical applications based on phospho…
Strained trigonal Te has been predicted to host Weyl nodes supported by a non-symmorphic chiral symmetry. Using low-pressure physical vapor deposition, we systematically explored the growth of trigonal Te nanowires with naturally occurring strain caused by curvature of the wires. Raman spectra and high mobility electronic transport attest to the highly crystalline nature of the wires. Comparison of Raman spectra for both straight and curved nanowires indicates a breathing mode that is significantly broader and shifted in frequency for the curved wires. Strain induced by curvature during growth…
The interplay of screw dislocations with carbon atoms is investigated in tungsten at high temperature using in situ straining experiments in a transmission electron microscope (TEM) and through ab initio calculations. When the temperature is high enough to activate carbon diffusion, above 1373 K, carbon segregates in the core of screw dislocations and modifies their mobility, even for a carbon concentration as low as 1 appm. TEM observations reveal the reappearance of a Peierls mechanism at these high temperatures, with screw dislocations gliding viscously through nucleation and propagation of…
Phosphorene has been attracted intense interest due to its unexpected high carrier mobility and distinguished anisotropic optoelectronic and electronic properties. In this work, we unraveled strain engineered phosphorene as a photocatalyst in the application of water splitting hydrogen production based on density functional theory calculations. Lattice dynamic calculations demonstrated the stability for such kind of artificial materials under different strains. The phosphorene lattice is unstable under compression strains and could be crashed. Whereas, phosphorene lattice shows very good stabi…
Two-dimensional materials are emerging as a promising platform for ultrathin channels in field-effect transistors. To this aim, novel high-mobility semiconductors need to be found or engineered. While extrinsic mechanisms can in general be minimized by improving fabrication processes, the suppression of intrinsic scattering (driven e.g. by electron-phonon interactions) requires to modify the electronic or vibrational properties of the material. Since intervalley scattering critically affects mobilities, a powerful approach to enhance transport performance relies on engineering the valley struc…
SrSnO3 (SSO) is an emerging ultra-wide bandgap (UWBG) semiconductor with potential for highpower applications. In-plane compressive strain was recently shown to stabilize the high temperature tetragonal phase of SSO at room temperature (RT) which exists at T > 1062 K in bulk. Here, we report on the study of strain relaxation in epitaxial, tetragonal phase of Nd-doped SSO films grown on GdScO3 (110) (GSO) substrates using radical-based hybrid molecular beam epitaxy. The thinnest SSO film (thickness, t = 12 nm) yielded a fully coherent tetragonal phase at RT. At 12 nm < t < 110 nm, the tetragona…
We propose a two-dimensional crystal which possesses low indirect band gaps of 0.55 eV (monolayer) and 0.43 eV (bilayer) and high carrier mobilities similar to those of phosphorene: GeP3. GeP3 has a stable three-dimensional layered bulk counterpart which is metallic and is known from experiment since 1970. It has a small cleavage energy, which suggests exfoliation of bulk material as viable means for the preparation of mono- and few-layer materials. The material shows strong interlayer quantum confinement effects, resulting in a band gap reduction from mono- to bilayer, and then to a semicondu…
Valley-Landscape Engineering in Bilayer WSe$_2$ Gate-All-Around Transistors
Research Center for Materials Nanoarchitectonics (MANA), National Institute for Materials Science (NIMS)（物质·材料纳米构筑研究中心，日本国立材料研究所）；Kwansei Gakuin University（关西学院大学）
Recently a metallic state was discovered at the interface between insulating oxides, most notably LaAlO3 and SrTiO3. Properties of this two-dimensional electron gas (2DEG) have attracted significant interest due to its potential applications in nanoelectronics. Control over this carrier density and mobility of the 2DEG is essential for applications of these novel systems, and may be achieved by epitaxial strain. However, despite the rich nature of strain effects on oxide materials properties, such as ferroelectricity, magnetism, and superconductivity, the relationship between the strain and el…
Phosphorene, an emerging elemental two-dimensional (2D) direct band gap semiconductor with fascinating structural and electronic properties distinctively different from other 2D materials such as graphene and MoS2, is promising for novel nanoelectronic and optoelectronic applications. Phonons, as one of the most important collective excitations, are at the heart for the device performance, as their interactions with electrons and photons govern the carrier mobility and light-emitting efficiency of the material. Here, through a detailed first-principles study, it is demonstrated that monolayer …
The great possibilities for strain engineering in core/shell nanowires have been explored as an alternative route to tailor the properties of binary III-V semiconductors without changing their chemical composition. In particular, we demonstrate that the GaAs core in GaAs/In(x)Ga(1-x)As or GaAs/In(x)Al(1-x)As core/shell nanowires can sustain unusually large misfit strains that would have been impossible in conventional thin-film heterostructures. The built-in strain in the core can be regulated via the composition and the thickness of the shell. Thick enough shells become almost strain-free, wh…
