Anisotropic Effective Mass Research Articles

The inherent transport anisotropy of rutile tin dioxide (SnO2) determined by van der Pauw measurements and its consequences for applications

The anisotropic electron mobility of unintentionally doped, single crystalline, bulk, rutile SnO2(100) and (110) wafers is investigated by van der Pauw-Hall measurements. The room temperature average Hall electron mobility of μ ≈ 220 cm2/V s at a Hall electron concentration of n ≈ 1018 cm−3 suggests high-quality samples. The extracted 1.26 times higher mobility in the c-direction than perpendicular to it is in very good agreement with the corresponding anisotropy of the effective electron mass, which is 1.28 times higher perpendicular to c than parallel to c, suggesting rather isotropic scattering mechanisms. At temperatures below 100 K, a higher mobility anisotropy is found and tentatively attributed to low-angle grain boundaries with a surprisingly low energy barrier. Thus, the efficiency of mobility-sensitive applications, such as field effect transistors, increases by aligning the transport direction with the c-direction of the crystal. For transparent contact applications, such as Sb- or F-doped SnO2 (termed “ATO” or “FTO,” respectively), this benefit is expected to be even larger due to the increasing effective mass anisotropy with the increasing electron concentration.

Electron effective mass in In0.33Ga0.67N determined by mid-infrared optical Hall effect

Mid-infrared optical Hall effect measurements are used to determine the free charge carrier parameters of an unintentionally doped wurtzite-structure c-plane oriented In0.33Ga0.67N epitaxial layer. Room temperature electron effective mass parameters of m⊥*=(0.205±0.013) m0 and m∥*=(0.204±0.016) m0 for polarization perpendicular and parallel to the c-axis, respectively, were determined. The free electron concentration was obtained as (1.7 ± 0.2) × 1019 cm−3. Within our uncertainty limits, we detect no anisotropy for the electron effective mass parameter and we estimate the upper limit of the possible effective mass anisotropy as 7%. We discuss the influence of conduction band nonparabolicity on the electron effective mass parameter as a function of In content. The effective mass parameter is consistent with a linear interpolation scheme between the conduction band mass parameters in GaN and InN when the strong nonparabolicity in InN is included. The In0.33Ga0.67N electron mobility parameter was found to be anisotropic, supporting previous experimental findings for wurtzite-structure GaN, InN, and AlxGa1−xN epitaxial layers with c-plane growth orientation.

Anisotropic carrier mobility in single- and bi-layer C3N sheets

Based on the density functional theory combined with the Boltzmann transport equation with relaxation time approximation, we investigate the electronic structure and predict the carrier mobility of single- and bi-layer newly fabricated 2D carbon nitrides C3N. Although C3N sheets possess graphene-like planar hexagonal structure, the calculated carrier mobility is remarkably anisotropic, which is found mainly induced by the anisotropic effective masses and deformation potential constants. Importantly, we find that both the electron and hole mobilities are considerable high, for example, the hole mobility along the armchair direction of single-layer C3N sheets can arrive as high as 1.08×104 cm2 V−1 s−1, greatly larger than that of C2N-h2D and many other typical 2D materials. Owing to the high and anisotropic carrier mobility and appropriate band gap, single- and bi-layer semiconducting C3N sheets may have great potential applications in high performance electronic and optoelectronic devices.

Excited states of defect linear arrays in silicon: A first-principles study based on hydrogen cluster analogs

Excited states of a single donor in bulk silicon have previously been studied extensively based on effective mass theory. However, proper theoretical descriptions of the excited states of a donor cluster are still scarce. Here we study the excitations of lines of defects within a single-valley spherical band approximation, thus mapping the problem to a scaled hydrogen atom array. A series of detailed time-dependent Hartree-Fock, time-dependent hybrid density-functional theory and full configuration-interaction calculations have been performed to understand linear clusters of up to 10 donors. Our studies illustrate the generic features of their excited states, addressing the competition between formation of interdonor ionic states and intradonor atomic excited states. At short interdonor distances, excited states of donor molecules are dominant, at intermediate distances ionic states play an important role, and at long distances the intradonor excitations are predominant as expected. The calculations presented here emphasize the importance of correlations between donor electrons, and are thus complementary to other recent approaches that include effective mass anisotropy and multivalley effects. The exchange splittings between relevant excited states have also been estimated for a donor pair and for three-donor arrays; the splittings are much larger than those in the ground state in the range of donor separations between 10 and 20 nm. This establishes a solid theoretical basis for the use of excited-state exchange interactions for controllable quantum gate operations in silicon.

Comparative study of perovskite-type scintillator materials CsCaI3 and KCaI3 via first-principles calculations

Several members of a large family of perovskite-like halides with a common chemical formula, ABX3 (A = monovalent, B = divalent, and X = halogen ion), are being investigated for their interesting properties and potential technological applications. CsCaI3 and KCaI3 are two such ionic compounds who are of interest in the quest for superior and cost-effective alternatives to NaI or CsI based scintillators. They are the subject of this first-principles based computational study. Both are wide-gap materials having primarily I 5p and Ca 3d characters near the valence and conduction band edges, respectively. Although built from [CaI6] octahedral motifs, structural differences between the two compounds is reflected in anisotropic electron effective mass and distinctive formation and migration of self-trapped holes. We discuss these properties as they relate to scintillation decay and proportional light yield.

Kirigami-based Elastic Metamaterials with Anisotropic Mass Density for Subwavelength Flexural Wave Control

A novel design of an elastic metamaterial with anisotropic mass density is proposed to manipulate flexural waves at a subwavelength scale. The three-dimensional metamaterial is inspired by kirigami, which can be easily manufactured by cutting and folding a thin metallic plate. By attaching the resonant kirigami structures periodically on the top of a host plate, a metamaterial plate can be constructed without any perforation that degrades the strength of the pristine plate. An analytical model is developed to understand the working mechanism of the proposed elastic metamaterial and the dispersion curves are calculated by using an extended plane wave expansion method. As a result, we verify an anisotropic effective mass density stemming from the coupling between the local resonance of the kirigami cells and the global flexural wave propagations in the host plate. Finally, numerical simulations on the directional flexural wave propagation in a two-dimensional array of kirigami metamaterial as well as super-resolution imaging through an elastic hyperlens are conducted to demonstrate the subwavelength-scale flexural wave control abilities. The proposed kirigami-based metamaterial has the advantages of no-perforation design and subwavelength flexural wave manipulation capability, which can be highly useful for engineering applications including non-destructive evaluations and structural health monitoring.

Effect of Crystal Orientation on Tunneling Currents in an Anisotropic Si/Si0.5Ge0.5/Si Heterostructure with a Nanometer-thick Barrier

Si/Si1-xGex/Si heterojunction bipolar transistor (HBT) has attracted tremendous attention and given impressive results in wide range of applications. However, since report on the effect of crystal orientation on the development of HBT is still rare, the purpose of this study was to investigate effect of crystal orientation on tunneling currents in an anisotropic Si/Si0.5Ge0.5/Si heterostructure with a nanometer-thick barrier. Si and Ge were used as a main element since these elements are indirect band gap materials. These elements are also anisotropic effective electron mass material. Therefore, the direction of the crystal orientation can be detected. In this paper, we also discussed the motion of an electron in an HBT with phase velocity under an applied bias voltage and involves the direction of the crystal orientation. Simulation results showed that tunneling currents have connection to the crystal orientation. Tunneling currents of orientation of 100 were greater than those of 110. Futhermore, the currents of both orientations were greater than 111. It also showed that coupling effect in tunneling current calculation is influenced by crystal orientation.

Anisotropy of electrical resistivity in PVT grown WSe2−x crystals

Single crystals of p-type WSe2 and WSe1.9 were grown by a physical vapour transport technique. The anisotropy in d.c. electrical resistivity was investigated in these grown crystals. The off-stoichiometric WSe1.9 exhibited a higher anisotropy ratio as compared to WSe2 crystals. The electron microscopic examination revealed the presence of a large number of stacking faults in these crystals. The resistivity enhancement along the c-axis and anisotropic effective mass ratio explained on the basis of structural disorder introduced due to off-stoichiometry.

Electronic structure and effective masses of TlInSe2 under pressure

Abstract We have studied the band structure and the band gap closure of TlInSe2 under pressure in the range of 0 GPa to 21 GPa, by employing the first-principles method based on the density functional theory. We discuss the possible metallic transition in the tetragonal phase of TlInSe2 crystal. Our calculation results show that the value of the pressure at the crossover from the direct to the indirect gap is found to be 8 GPa. The “semiconductor-metal” transition is determined to occur at 14 GPa. The study of the pressure effect on the effective masses for semiconductor state shows that with increasing pressure, the effective masses of holes and electrons decrease and the anisotropy of effective masses of holes is weakening.

Mechanistic Insight into the Photocatalytic Working of Fluorinated Anatase {001} Nanosheets

Anatase nanosheets with exposed {001} facets have gained increasing interest for photocatalytic applications. To fully understand the structure-to-activity relation, combined experimental and computational methods have been exploited. Anatase nanosheets were prepared under hydrothermal conditions in the presence of fluorine ions. High resolution scanning transmission electron microscopy was used to fully characterize the synthesized material, confirming the TiO2 nanosheet morphology. Moreover, the surface structure and composition of a single nanosheet could be determined by annular bright-field scanning transmission electron microscopy (ABF-STEM) and STEM electron energy loss spectroscopy (STEM-EELS). The photocatalytic activity was tested for the decomposition of organic dyes rhodamine 6G and methyl orange and compared to a reference TiO2 anatase sample. The anatase nanosheets with exposed {001} facets revealed a significantly lower photocatalytic activity compared to the reference. In order to understand the mechanism for the catalytic performance, and to investigate the role of the presence of F–, light-induced electron paramagnetic resonance (EPR) experiments were performed. The EPR results are in agreement with TEM, proving the presence of Ti3+ species close to the surface of the sample and allowing the analysis of the photoinduced formation of paramagnetic species. Further, ab initio calculations of the anisotropic effective mass of electrons and electron holes in anatase show a very high effective mass of electrons in the [001] direction, having a negative impact on the mobility of electrons toward the {001} surface and thus the photocatalysis. Finally, motivated by the experimental results that indicate the presence of fluorine atoms at the surface, we performed ab initio calculations to determine the position of the band edges in anatase slabs with different terminations of the {001} surface. The presence of fluorine atoms near the surface is shown to strongly shift down the band edges, which indicates another reason why it can be expected that the prepared samples with a large amount of {001} surface, but with fluorine atoms near the surface, show only a low photocatalytic activity.

Hybrid image potential states in molecular overlayers on graphene

The structural and electronic properties of naphthalene adsorbed on graphene are studied from first principles using the van der Waals density functional method. It is shown that naphthalene molecules are stabilized by forming a superstructure with the periodicity of $(2\sqrt{3}\ifmmode\times\else\texttimes\fi{}2\sqrt{3})$ and a tilted molecular adsorption geometry on graphene, in good agreement with the scanning tunneling microscopy (STM) experiments on highly oriented pyrolytic graphite. Our results predict that image potential states (IPSs) are induced by intermolecular interaction on the naphthalene overlayer, hybridizing with the IPSs derived from graphene. The resultant hybrid IPSs are characterized by anisotropic effective mass reflecting the molecular structure of naphthalene. By means of STM simulations, we reveal that one of the hybrid IPSs manifests itself as an oval protrusion distinguishable from naphthalene molecular orbitals, which identifies the origin of an experimental STM image previously attributed to the lowest unoccupied molecular orbital of naphthalene.

Electronic transport anisotropy of 2D carriers in biaxial compressive strained germanium

The anisotropic nature of carrier mobility in simple cubic crystalline semiconductors, such as technologically important silicon and germanium, is well understood as a consequence of effective mass anisotropy arising from a change in band structure along non-identical surface crystal directions. In contrast to this, we show experimentally that this type of anisotropy is not the dominant contribution. Recent advances in epitaxial growth of high quality germanium enabled the appearance of high mobility 2D carriers suitable for such an experiment. A strong anisotropy of 2D carrier mobility, effective mass, quantum, and transport lifetime has been observed, through measurements of quantum phenomena at low temperatures, between the ⟨110⟩ and ⟨100⟩ in-plane crystallographic directions. These results have important consequences for electronic devices and sensor designs and suggest similar effects could be observed in technologically relevant and emerging materials such as SiGe, SiC, GeSn, GeSnSi, and C (Diamond).

Resolving the Spatial Structures of Bound Hole States in Black Phosphorus.

Understanding the local electronic properties of individual defects and dopants in black phosphorus (BP) is of great importance for both fundamental research and technological applications. Here, we employ low-temperature scanning tunnelling microscope (LT-STM) to probe the local electronic structures of single acceptors in BP. We demonstrate that the charge state of individual acceptors can be reversibly switched by controlling the tip-induced band bending. In addition, acceptor-related resonance features in the tunnelling spectra can be attributed to the formation of Rydberg-like bound hole states. The spatial mapping of the quantum bound states shows two distinct shapes evolving from an extended ellipse shape for the 1s ground state to a dumbbell shape for the 2px excited state. The wave functions of bound hole states can be well-described using the hydrogen-like model with anisotropic effective mass, corroborated by our theoretical calculations. Our findings not only provide new insight into the many-body interactions around single dopants in this anisotropic two-dimensional material but also pave the way to the design of novel quantum devices.

Carrier transport in layered nanolaminated carbides

This paper summarizes the ab-initio electronic and phonon band structures and the temperature-dependent carrier transport in layered Ti2AlC. It is found that the cylindrical Fermi surface is the origin of the anisotropic carrier effective mass (infinite effective mass along the c axis), which leads to a strong anisotropic (insulator along the c axis and metallic along the layer) carrier transport in these films. Using electronic and phonon band structure calculations, we have developed an analytical model for the carrier-phonon interaction and the in-plane carrier conductivity originating from the strong inter-valley (s → d) scattering in Ti2AlC. The density functional theory is used to calculate the average deformation potential corresponding to the acoustic phonon vibrations. The calculated deformation potential is in good agreement with the extracted deformation potential from the transport data available in the literature. The extracted deformation potential will be useful for predicting the transport quantities of these metals at elevated temperatures.

Anisotropic electronic band structure of intrinsic Si(110) studied by angle-resolved photoemission spectroscopy and first-principles calculations

We have studied the electronic band structure of the hydrogen-terminated Si(110)-($1\ifmmode\times\else\texttimes\fi{}1$) [H:Si(110)-($1\ifmmode\times\else\texttimes\fi{}1$)] surface using angle-resolved photoemission spectroscopy (ARPES) and first-principles calculations in the framework of density functional theory with local density approximation (LDA). The bulk-truncated H:Si(110)-($1\ifmmode\times\else\texttimes\fi{}1$) surface is a good template to investigate the electronic band structure of the intrinsic Si(110). In the ARPES spectra, seven bulk states and one surface state due to the H-H interaction are observed clearly. The four bulk states consisting of Si $3{p}_{xy}$ orbitals exhibit anisotropic band dispersions along the high symmetric direction of $\overline{\mathrm{\ensuremath{\Gamma}}}\ensuremath{-}\overline{\mathrm{X}}$ and $\overline{\mathrm{\ensuremath{\Gamma}}}\ensuremath{-}{\overline{\mathrm{X}}}^{\ensuremath{'}}$ directions, where one state shows one-dimensional character. The calculated band structures show a good agreement with the experimental results except the surface state. We discuss the exact nature of electronic band structures and the applicability of LDA. We have estimated the anisotropic effective masses of electrons and holes of Si(110) for device application.

RKKY interaction in three-dimensional electron gases with linear spin-orbit coupling

We theoretically study the impacts of linear spin-orbit coupling (SOC) on the Ruderman-Kittel-Kasuya-Yosida interaction between magnetic impurities in two kinds of three-dimensional noncentrosymmetric systems. It has been found that linear SOCs lead to the Dzyaloshinskii-Moriya interaction and the Ising interaction, in addition to the conventional Heisenberg interaction. These interactions possess distinct range functions from three dimensional electron gases and Dirac/Weyl semimetals. In the weak SOC limit, the Heisenberg interaction dominates over the other two interactions in a moderately large region of parameters. Sufficiently strong Rashba SOC makes the Dzyaloshinskii-Moriya interaction or the Ising interaction dominate over the Heisenberg interaction in some regions. The change in topology of the Fermi surface leads to some quantitative changes in periods of oscillations of range functions. The anisotropy of Ruderman-Kittel-Kasuya-Yosida interaction in bismuth tellurohalides family BiTe$X$ ($X$ = Br, Cl, and I) originates from both the specific form of Rashba SOC and the anisotropic effective mass. Our work provides some insights into understanding observed spin textures and the application of these materials in spintronics.

GeAs and SiAs monolayers: Novel 2D semiconductors with suitable band structures

Two dimensional (2D) materials provide a versatile platform for nanoelectronics, optoelectronics and clean energy conversion. Based on first-principles calculations, we propose a novel kind of 2D materials – GeAs and SiAs monolayers and investigate their atomic structure, thermodynamic stability, and electronic properties. The calculations show that monolayer GeAs and SiAs sheets are energetically and dynamically stable. Their small interlayer cohesion energies (0.191eV/atom for GeAs and 0.178eV/atom for SiAs) suggest easy exfoliation from the bulk solids that exist in nature. As 2D semiconductors, GeAs and SiAs monolayers possess band gap of 2.06eV and 2.50eV from HSE06 calculations, respectively, while their band gap can be further engineered by the number of layers. The relatively small and anisotropic carrier effective masses imply fast electric transport in these 2D semiconductors. In particular, monolayer SiAs is a direct gap semiconductor and a potential photocatalyst for water splitting. These theoretical results shine light on utilization of monolayer or few-layer GeAs and SiAs materials for the next-generation 2D electronics and optoelectronics with high performance and satisfactory stability.

Strong anisotropic optical conductivity in two-dimensional puckered structures: The role of the Rashba effect

We calculate the optical conductivity of an anisotropic two-dimensional system with Rashba spin-flip excitation within the Kubo formalism. We show that the anisotropic Rashba effect caused by an external field changes significantly the magnitude of the spin splitting. Furthermore, we obtain an analytical expression for the longitudinal optical conductivity associated with inter-band transitions as a function of the frequency for an arbitrary polarization angle. We find that the diagonal components of the optical conductivity tensor are direction-dependent and the spectrum of optical absorption is strongly anisotropic with an absorption window. The height and width of this absorption window are very sensitive to the system anisotropy. While the height of absorption peak increases with increasing effective mass anisotropy ratio, the peak intensity is larger when the light polarization is along the armchair direction. Moreover, the absorption peak width becomes broader as the density of state mass or Rashba interaction is enhanced. These features can be used to determine parameters relevant for spintronics through the optical absorption spectrum.

Anisotropic electrodynamics of type-II Weyl semimetal candidate WTe2

We investigated the $ab$-plane optical properties of single crystals of ${\mathrm{WTe}}_{2}$ for light polarized parallel and perpendicular to the W-chain axis over a broad range of frequency and temperature. At far-infrared frequencies, we observed a striking dependence of the reflectance edge on light polarization, corresponding to anisotropy of the carrier effective masses. We quantitatively studied the temperature dependence of the plasma frequency, revealing a modest increase of the effective mass anisotropy in the $ab$ plane upon cooling. We also found strongly anisotropic interband transitions persisting to high photon energies. These results were analyzed by comparison with ab initio calculations. The calculated and measured plasma frequencies agree to within 10% for both polarizations, while the calculated interband conductivity shows excellent agreement with experiment.

Theory of anomalous magnetotransport from mass anisotropy

In underdoped YBa$_2$Cu$_3$O$_{6+x}$, there is evidence of a small Fermi surface pocket subject to substantial mass enhancement in the doping regime $ 0.12<p<0.16$. This mass enhancement may vary substantially over the Fermi surface, due to "hot spot" or other relevant physics. We therefore examine the magnetotransport of an electron-like Fermi pocket with large effective mass anisotropy. Within the relaxation time approximation, we show that even for a pocket with a fixed shape, the magnitude and sign of the Hall effect may change as the mass anisotropy changes (except at very large, likely inaccessible magnetic fields). We discuss implications for recent Hall measurements in near optimally doped cuprates in high fields. In addition we identify a novel intermediate asymptotic regime of magnetic field, characterized by B-linear magnetoresistance. Similar phenomena should occur in a variety of other experimental systems with anisotropic mass enhancement