相关论文: First principles study and empirical parametrizati…
Ultraflat bands in twisted bilayers of two-dimensional materials have potential to host strong correlations, including the Mott-insulating phase at half-filling of the band. Using first principles density functional theory calculations, we…
Molybdenum disulfide (MoS2) is a layered semiconductor which has become very important recently as an emerging electronic device material. Being an intrinsic semiconductor the two-dimensional MoS2 has major advantages as the channel…
Moir\'e superlattices in two-dimensional (2D) materials exhibit rich quantum phenomena, but ab initio modelling of these systems remains computationally prohibitive. Existing machine learning methods for accelerating density-functional…
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 bilayer MoTe$_2$ (tMoTe$_2$) is an emergent platform for exploring exotic quantum phases driven by the interplay between nontrivial band topology and strong electron correlations. Direct experimental access to its momentum-resolved…
A major theoretical challenge of studying twisted transition metal dichalcogenide (TMD) bilayers is that the unit cell of such structures is very large and therefore difficult to address using first-principles methods. However, twisted TMD…
We develop a simulation framework for electrostatic and transport modeling of 2D Topological insulator field-effect transistor (2D TIFETs), based solely on first-principles calculations using density functional theory (DFT). We find that…
The charge-carrier transport properties of ultrathin metallic films are analysed with ab-initio methods using the density functional theory (DFT) on free-standing single crystalline slabs in the thickness range between 1 and 8 monolayers…
The electronic properties of the twisted InSe bilayer are studied by large-scale density functional theory. Spectral Function Unfolding reveals that the electronic structure of the twisted system can be described in terms of a combination…
Twisted bilayers of two-dimensional materials, such as twisted bilayer graphene, often feature flat electronic bands that enable the observation of electron correlation effects. In this work, we study the electronic structure of twisted…
A new implementation of stochastic many-body perturbation theory for periodic 2D systems is presented. The method is used to compute quasiparticle excitations in twisted bilayer phosphorene. Excitation energies are studied using stochastic…
The low-energy band structure of few-layer MoS$_2$ is relevant for a large variety of experiments ranging from optics to electronic transport. Its characterization remains challenging due to complex multi band behavior. We investigate the…
It is now well established theoretically and experimentally that a moir\'e pattern, due to a rotation of two atomic layers with respect to each other, creates low-energy flat bands. First discovered in twisted bilayer graphene, these new…
The knowledge of effective masses is a key ingredient to analyze numerous properties of semiconductors, like carrier mobilities, (magneto-)transport properties, or band extrema characteristics yielding carrier densities and density of…
We study electron transport in monolayer molybdenum disulfide MoS$_2$ subjected to a magnetic barrier. Our analysis employs a full-band continuum model to capture the relevant physical phenomena. We focus on how electron energy, magnetic…
Layered two-dimensional (2D) materials exhibit unique properties, expanding opportunities in material design. We investigate MX$_2$ transition metal dichalcogenides (TMDCs) (M = Mo, W; X = S, Se, Te) in homo- and heterobilayers with…
Transition metal dichalcogenide materials $MX_2 (M=Mo,W;X=S,Se)$ are being thoroughly studied due to their novel two-dimensional structure, that is associated with exceptional optical and transport properties. From a computational point of…
Twisted multilayers of two-dimensional (2D) materials are an increasingly important platform for investigating quantum phases of matter, and in particular, strongly correlated electrons. The moir\'e pattern introduced by the relative twist…
We propose an accurate tight-binding parametrization for the band structure of MoS$_2$ monolayers near the main energy gap. We introduce a generic and straightforward derivation for the band energies equations that could be employed for…
We develop a low-energy continuum model for phonons in twisted moir\'e bilayers, based on a configuration-space approach. In this approach, interatomic force constants are obtained from density functional theory (DFT) calculations of…