Related papers: Electronic structure and tunability of 2D hexagona…
We derive electronic tight-binding Hamiltonians for strained graphene, hexagonal boron nitride and transition metal dichalcogenides based on Wannier transformation of {\it ab initio} density functional theory calculations. Our microscopic…
Hexagonal boron nitride is a wide bandgap semiconductor with a very high thermal and chemical stability often used in devices operating under extreme conditions. The growth of high-purity crystals has recently revealed the potential of this…
Current interest in two-dimensional materials extends from graphene to others systems like single-layer hexagonal boron-nitride (h-BN), for the possibility of making heterogeneous structures to achieve exceptional properties that cannot be…
The versatile range of applications for two-dimensional (2D) materials has encouraged scientists to further engineer the properties of these materials. This is often accomplished by stacking layered materials into more complex van der Waals…
Among exciting recent advances in the field of two-dimensional (2D) materials, the successful fabrications of the C60 fullerene networks has been a particularly inspiring accomplishment. Motivated by the recent achievements, herein we…
We compute the electronic band structure and optical properties of boron arsenide using the relativistic quasiparticle self-consistent $GW$ approach, including electron-hole interactions through solution of the Bethe-Salpeter equation. We…
Motivated by a recent experiment that reported the successful synthesis of hexagonal (h) AlN [Tsipas et al. Appl. Phys. Lett. 103, 251605 (2013)] we investigate structural, electronic and vibrational properties of bulk, bilayer and…
Using full potential density functional calculations within local density approximation (LDA), we found strain tunable band gaps of two-dimensional (2D) hexagonal BN (h-BN) and AlN (h-AlN) by application of in-plane homogeneous biaxial…
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…
We use a tight binding approach and density functional theory calculations to study the band structure of graphene/hexagonal boron nitride bilayer system in the most stable configuration. We show that an electric field applied in the…
We determine the fundamental electronic and optical properties of the high-thermal-conductivity III-V semiconductor boron arsenide (BAs) using density functional and many body perturbation theory including quasiparticle and spin-orbit…
Boron K-edge soft x-ray emission and absorption are used to address the fundamental question of whether divalent hexaborides are intrinsic semimetals or defect-doped bandgap insulators. These bulk sensitive measurements, complementary and…
Hexagonal Boron Nitride substrates have been shown to dramatically improve the electric properties of graphene. Recently, it has been observed that when the two honeycomb crystals are close to perfect alignment, strong lattice distortions…
Unlike cubic GeSn, which requires a high Sn concentration to undergo an indirect-to-direct bandgap transition, lonsdaleite (2H) germanium is an intrinsic direct-gap semiconductor. We employ first-principles density functional theory to…
We present an ab initio, self consistent density functional theory (DFT) description of ground state electronic and related properties of hexagonal boron nitride (hex-BN). We used a local density approximation (LDA) potential and the linear…
We have performed a comprehensive first-principles study of the electronic and magnetic properties of two-dimensional (2D) transition-metal dichalcogenide (TMD) heterobilayers MX2/MoS2 (M = Mo, Cr, W, Fe, V; X = S, Se). For M = Mo, Cr, W;…
In this study, we highlight the potential of strain engineering in graphene/hBN (hexagonal Boron nitride) 2D heterostructures, enabling their use as wide-range light absorbers with significant implications for optoelectronic applications.…
Hexagonal boron nitride (h-BN) is a critical material for 2D electronic devices for graphene and has attracted a considerable amount of attention owing to its structural similarity and semiconducting property. However, modifying its…
In this work, the energy band structures of BGaN and BAlN alloys are systematically studied through first-principles calculation using HSE hybrid density functional theory by MedeA-VASP. Direct-indirect bandgap transition of BGaN alloys at…
The field of topological mechanics has recently emerged due to the interest in robustly transporting various types of energy in a flaw and defect-insensitive fashion. While there have been a significant number of studies based on…