相关论文: Prediction for structure stability and ultrahigh h…
Structural defects in 2D-transition metal dichalcogenides are critical in modulating their optical and electrical behavior. Nevertheless, precise defect control within the monolayer regime poses a significant challenge. Herein, a…
We investigate the gate voltage dependence of capacitance of a system gate - 2D electron gas (C-Vg). The abrupt drop of capacitance at decreasing concentration was found. The possible reasons of this drop, namely inhomogeneity of electron…
A novel crystal configuration of sandwiched S-Mo-Se structure (Janus SMoSe) at the monolayer limit has been synthesized and carefully characterized in this work. By controlled sulfurization of monolayer MoSe2 the top layer of selenium atoms…
We analyse the two-dimensional MHD configurations characterising the steady state of the accretion disk on a highly magnetised neutron star. The model we describe has a local character and represents the extension of the crystalline…
Solid CS$_{2}$ is superficially similar to CO$_{2}$, with the same $Cmca$ molecular crystal structure at low pressures, which has suggested similar phases also at high pressures. We carried out an extensive first principles evolutionary…
The catalytic properties of Pt2XSe3 (X = Hg, Zn) in hydrogen-electrode- (HER-) based catalysts have been investigated based on state-of-the-art ab initio simulations. Our results show that the late transition metal sites (Hg and Zn) exhibit…
The electronic response of a two-dimensional (2D) electron system represents a key quantity in discussing one-electron properties of electrons in semiconductor heterojunctions, on the surface of liquid helium and in copper-oxide planes of…
The search for highly efficient and low-cost catalysts based on earth abundant elements is one of the main driving forces in organic and inorganic chemistry. Current strategies for the heterogeneous catalyst design focus on increasing the…
An important feature in the design of superhydrophobic surfaces is their robustness against collapse from the Cassie-Baxter configuration to the Wenzel state. Upon such a transition a surface loses its properties of low adhesion and…
In this work, the hydrogen evolution reaction activities of non-metal sites in the transition metal dichalcogenides with the stoichiometry of MX2 are investigated using the first principles calculations. The trained machine learning model…
Modulating electronic structure of two-dimensional (2D) materials represents an exciting avenue for tailoring their optoelectronic properties. Here, we identify a strain-induced, cooperative effect of intraband and interband excitations…
Type-II heterostructures (HSs) are essential components of modern electronic and optoelectronic devices. Earlier studies have found that in type-II transition metal dichalcogenide (TMD) HSs, the dominating carrier relaxation pathway is the…
Recent experimental results have demonstrated the ability of monolayer MoS$_2$ to efficiently generate second harmonic fields with susceptibilities between 0.1 and 100 nm/V. However, no theoretical calculations exist with which to interpret…
van der Waals stacking of two-dimensional (2D) materials offers a powerful platform for engineering material interfaces with tailored electronic and optical properties. While most van der Waals multilayers have featured inorganic…
Here, we present a systematic first-principles study of hydrogen adsorption on pristine and Janus MX2 and MSSe monolayers (M = Ni, Pd, Pt; X = S, Se), combining density-functional theory (DFT) calculations with finite-temperature ab initio…
Ab initio calculations have been used to derive the elastic constants, equation of state and free energy of NaCl-, KOH-, and CsCl-type structures of AgBr. The elastic constants have been derived by the stress-strain relation. The shear…
Highly efficient, environmental friendly and renewable sources of energy are of great need today to combat with increasing energy demands and environmental pollution. In this work, we have investigated the novel 2D allotropes i.e.,…
The proton dynamics of a 2D water monolayer confined inside a graphene slit pore is studied in Cartesian and molecular frames of reference using molecular dynamics simulations. The vibrational density of states of the proton was calculated…
The thickness-dependent band structure of MoS2 implies that discontinuities in energy bands exist at the interface of monolayer (1L) and multilayer (ML) thin films. The characteristics of such heterojunctions are analyzed here using current…
The paper explores the optical properties of an exfoliated MoSe$_2$ monolayer implanted with Cr$^+$ ions, accelerated to 25 eV. Photoluminescence of the implanted MoSe$_2$ reveals an emission line from Cr-related defects that is present…