Related papers: A first-principles Quantum Monte Carlo study of tw…
We present a Semiempirical Pseudopotential Method for accurately computing the band structures and Bloch states of monolayer transition-metal dichalcogenides (TMDCs), including MoS2, MoSe2, WS2, and WSe2. Our approach combines local and…
The structural, electronic, optical and thermodynamic properties of Mo2Ga2C are investigated using density functional theory (DFT) within the generalized gradient approximation (GGA). The optimized crystal structure is obtained and the…
Two-dimensional (2D) binary transition-metal chalcogenides (TMCs) like molybdenum disulfide exhibits excellent properties as materials for light adsorption devices. Alloying binary TMCs can form 2D compositionally complex TMC alloys…
Monolayer transition metal dichalcogenides (TMDCs), like MoS$_2$, MoSe$_2$, WS$_2$, and WSe$_2$, feature direct bandgaps, strong spin-orbit coupling, and exciton-polariton interactions at the atomic scale, which could be harnessed for…
We introduce an anisotropic two-dimensional lattice gas model of metal terminated II-IV(001) seminconductor surfaces. Important properties of this class of materials are represented by effective NN and NNN interactions, which result in the…
Two-dimensional transition metal dichalcogenide (2D-TMD) monolayers, which reveal remarkable semiconductor properties, are the subject of active experimental research.Recently it has been shown experimentally that quantum yield in MoS2 and…
Recently, transition metal dichalcogenides (TMDCs) semiconductors have been utilized for investigating quantum phenomena because of their unique band structures and novel electronic properties. In a quantum dot (QD), electrons are confined…
Group-IV monochalcogenides have recently shown great potential for their thermoelectric, ferroelectric, and other intriguing properties. The electrical properties of group-IV monochalcogenides exhibit a strong dependence on the chalcogen…
Monolayers of transition-metal dichalcogenides (TMDs) hold great promise as future nanoelectronic and optoelectronic devices. An essential feature for achieving high device performance is the use of suitable supporting substrates, which can…
Using the finite-temperature path integral Monte Carlo method, we investigate dilute, trapped Bose gases in a quasi-two dimensional geometry. The quantum particles have short-range, s-wave interactions described by a hard-sphere potential…
In the last six years, Indium selenide (InSe) has appeared as a new van der Waals heterostructure platform which has been extensively studied due to its unique electronic and optical properties. Such as transition metal dichalcogenides…
Using the first-principles GW-Bethe-Salpeter equation method, here we study the excited-state properties, including quasi-particle band structures and optical spectra, of phosphorene, a two-dimensional (2D) atomic layer of black phosphorus.…
The optical response of two-dimensional (2D) materials has been customarily calculated ab initio using plane waves and without separating the most important orbitals contributions. In the family of transition metal dichalcogenides (TMDC)…
Gallium selenide (GaSe) is a layered compound, which has been exploited in nonlinear optical applications and photodetectors due to its anisotropic structure and pseudo-direct optical gap. Theoretical studies predicted that its…
Two-dimensional excitons formed in quantum materials such as monolayer transition-metal dichalcogenides and their strong light-matter interaction have attracted unrivalled attention by the research community due to their extraordinarily…
Many-body perturbation theory methods, such as the $G_0W_0$ approximation, are able to accurately predict quasiparticle (QP) properties of several classes of materials. However, the calculation of the QP band structure of two-dimensional…
Band gap of monolayer and few layers in two dimensional (2D) semiconductors has usually been measured by optical probing such as photoluminescence (PL). However, if their exfoliated thickness is as large as a few nm (multilayer over ~5L),…
Engineering optical properties, such as luminescence purity and charge transfer, is crucial for harnessing the application potential of atomically thin transition metal dichalcogenides (TMDCs). While electrostatic gating is widely applied…
First-principle calculations with different exchange-correlation functionals, including LDA, PBE and vdW-DF functional in form of optB88-vdW, have been performed to investigate the electronic and elastic properties of two dimensional…
We present a detailed Monte Carlo study of correlations in an interacting two-dimensional Bose gas. The data for one-particle density matrix in coordinate representation are compared to the results for the local many-particle density…