相关论文: Electronic and Structural Properties of Janus SMoS…
We have performed ab-initio calculations using plane-wave ultraviolet pseudopotential technique based on the density-functional theory (DFT) to study the structural, mechanical, electronic, optical and thermodynamic properties of…
We demonstrate the possibility of engineering the optical properties of transition metal dichalcogenide heterobilayers when one of the constitutive layers has a Janus structure. This has important consequences for the charge separation…
As a fundamental structural feature, the symmetry of materials determines the exotic quantum properties in transition metal dichalcogenides (TMDs) with charge density wave (CDW). Breaking the inversion symmetry, the Janus structure, an…
Properties of two-dimensional transition metal dichalcogenides are highly sensitive to the presence of defects in the crystal structure. A detailed understanding of defect structure may lead to control of material properties through defect…
Studying the atomic structure of intrinsic defects in two-dimensional transition metal dichalcogenides is difficult since they damage quickly under the intense electron irradiation in transmission electron microscopy (TEM). However, this…
Polymorphic structures of transition-metal dichalcogenides (TMDs) host exotic electronic states, like charge density wave and superconductivity. However, the number of these structures is limited by crystal symmetries, which poses a…
The structural, electronic, and magnetic properties of VSSe, VSeTe, VSTe monolayers in both 2H and 1T phases are investigated via first-principles calculations. The 2H phase is energetically favorable in VSSe and VSeTe, whereas the 1T phase…
When semiconducting transition metal dichalcogenides heterostructures are stacked the twist angle and lattice mismatch leads to a periodic moir\'e potential. As the angle between the layers changes, so do the electronic properties. As the…
In this work, the structural, electrical, and optical properties of bilayer SiX (X= N, P, As, and Sb) are studied using density functional theory (DFT). Five different stacking orders are considered for every compound and their structural…
The absence of both the inversion symmetry and out-of-plane mirror symmetry together with spin-orbit coupling (SOC) can induce novel electronic and piezoelectric properties. In this work, the piezoelectric properties along with carrier…
We have performed accurate \emph{ab--initio} pseudopotential calculations for the structural and electronic properties of ZnSe/GaAs(001) heterostructures with interface configurations accounting for charge neutrality prescriptions. Beside…
Intrinsic electron- and hole-phonon interactions are investigated in monolayer transition metal dichalcogenides MX$_2$ (M=Mo,W; X=S,Se) based on a density functional theory formalism. Due to their structural similarities, all four materials…
Combining a precise sputter etching method with subsequent AlO$_x$ growth within an atomic layer deposition chamber enables fabrication of atomically flat lateral patterns of SiO$_2$ and AlO$_x$. The transfer of MoSe$_2$ monolayers onto…
Two-dimensional Janus hydrogenated transition metal chalcogenides provide an unusual platform where lattice instabilities, electron-phonon coupling, and superconductivity are strongly intertwined. Using first-principles calculations, we…
Electronic structure and magnetic properties for iron deficient TlFe$_{2-x}$Se$_2$ compounds are studied by first-principles calculations. We find that for the case of $x=0.5$ with a Fe-vacancy ordered orthorhombic superstructure, the…
In this work, we have systematically studied structural, electronic and magnetic properties of atomic scale defects in 2D transition metal dichalcogenides MX$_2$, (M = Mo and W; X = S, Se and Te) by density functional theory. Various types…
We present a comprehensive first-principles investigation of the structural stability, vibrational characteristics, and superconducting properties of the Janus Ti2CSH monolayer. Janus MXene (JMXene) materials, such as Ti2CSH, have attracted…
The increasing technological control of two-dimensional materials has allowed the demonstration of 2D lateral junctions, which display unique properties that might serve as the basis for a new generation of 2D electronic and optoelectronic…
We report the observation of a dense triangular network of one-dimensional (1D) metallic modes in a continuous and uniform monolayer of MoSe2 grown by molecular-beam epitaxy. High-resolution transmission electron microscopy and scanning…
Very recently, the two-dimensional (2D) form of MoSi2N4 has been successfully fabricated [Hong et al., Sci. 369, 670 (2020)]. Motivated by theses recent experimental results, herein we investigate the structural, mechanical, thermal,…