相关论文: Ab initio study on the atomic and electronic struc…
The electric structure of twisted bilayer GeSe, which shows a rectangular moir\'{e} pattern, is analyzed using a $\bm{k}\cdot\bm{p}$ type effective continuum model. The effective model is constructed on the basis of the the local…
Twisted multilayer systems, encompassing materials like twisted bilayer graphene (TBG), twisted trilayer graphene, and twisted bilayer transition metal dichalcogenides, have garnered significant attention in condensed matter physics.…
Twisted bilayers of two-dimensional materials have emerged as a highly tunable platform for studying broken symmetry phases. While most interest has been focused on emergent states in systems whose constituent monolayers do not feature…
Experimental advances in the fabrication and characterization of few-layer materials stacked at a relative twist of small angle have recently shown the emergence of flat energy bands. As a consequence electron interactions become relevant,…
In this paper, we systematically investigate the structural and electronic properties of twisted h-BN bilayers to understand the role of the twisting angle. Using first-principles methods with relaxation taken into account, we simulate h-BN…
Twisted double bilayer graphene has recently emerged as an interesting moir\'e material that exhibits strong correlation phenomena that are tunable by an applied electric field. Here we study the atomic and electronic properties of three…
Optical and electronic properties of black phosphorus strongly depend on the number of layers and type of stacking. Using first-principles calculations within the framework of density functional theory, we investigate the electronic…
In this paper, electrical and electronic properties of strained mono-layer InTe for two structures, $\alpha$, and $\beta$ phases, is investigated. The band structure is obtained using density functional theory (DFT). The minimum energy and…
Twisted bilayers of two-dimensional (2D) materials have emerged as a highly tunable platform to study and engineer properties of excitons. However, the atomistic description of these properties has remained a significant challenge as a…
By using the first-principles method based on density of functional theory, we study the electronic properties of twisted bilayer graphene with some specific twist angles and interlayer spacings. With the decrease of the twist angle(the…
Inter-twisted bilayers of two-dimensional (2D) materials can host low-energy flat bands, which offer opportunity to investigate many intriguing physics associated with strong electron correlations. In the existing systems, ultra-flat bands…
Twisted bilayer systems host a wealth of emergent phenomena, such as flat-band superconductivity, ferromagnetism, and ferroelectricity, arising from moir\'e superlattices and unconventional interlayer coupling. Despite their central role,…
Staking layered materials revealed to be a very powerful method to tailor their electronic properties. It has indeed been theoretically and experimentally shown that twisted bilayers of graphene (tBLG) with a rotation angle $\theta$,…
In an ideal InAs/GaSb bilayer of appropriate dimension in-plane electron and hole bands overlap and hybridize, and a topologically non-trivial, or quantum spin Hall (QSH) insulator, phase is predicted to exist. The in-plane dispersion's…
We present a tight-binding (TB) model and $\mathbf{k\cdot p}$ theory for electrons in monolayer and few-layer InSe. The model is constructed from a basis of all $s$ and $p$ valence orbitals on both indium and selenium atoms, with…
We present a comprehensive study of the electronic structure of the layered semiconductor InSe using density functional theory. We calculate the band structure of the monolayer and bulk material with the band gap corrected using hybrid…
Tuning the electronic structures of two-dimensional (2D) material-based heterostructures is of crucial importance for their use in functional next-generation electronics. Here, through angle-resolved photoemission spectroscopy with…
A topological insulator possesses a bulk energy gap splitting the lowest empty band from the highest occupied electronic band. The electronic states at the surface (or edge in two dimensions), on the other hand, of a topological insulator…
In this paper, we propose an extended plane wave framework to make the electronic structure calculations of the twisted bilayer 2D material systems practically feasible. Based on the foundation in [Y. Zhou, H. Chen, A. Zhou, J. Comput.…
We investigate topological properties of Bi$_{1-x}$Sb$_{x}$ bilayers in the (111) plane using entanglement measures. Electronic structures are studied using multi-orbital tight-binding model, with structural stability confirmed through…