Spin-orbit coupling effect on electronic, optical, and thermoelectric properties of Janus GaSSe.

In this paper, we investigate the electronic, optical, and thermoelectric properties of GaSSe monolayer by using density functional theory. analysis of the phonon spectrum and molecular dynamics simulations, GaSSe is confirmed to be stable at room temperature. Our calculations demonstrate that GaSSe exhibits indirect semiconductor characteristics and the spin-orbit coupling (SOC) effect has slightly reduced its band gap.

First-principles prediction of chemically functionalized InN monolayers: electronic and optical properties.

In this work, we consider the electronic and optical properties of chemically functionalized InN monolayers with F and Cl atoms (, F-InN-F, F-InN-Cl, Cl-InN-F, Cl-InN-Cl monolayers) using first-principles calculations. The adsorption of the F and Cl atoms on the InN monolayer is determined to be chemically stable and the F-InN-F monolayer is most likely to occur. Our calculations show that the chemical functionalization with Cl and F atoms not only breaks the planar structure of InN monolayer but also increases its band gap.

Effects of electric field and strain engineering on the electronic properties, band alignment and enhanced optical properties of ZnO/Janus ZrSSe heterostructures.

The formation of van der Waals heterostructures (vdWHs) have recently emerged as promising structures to make a variety of novel nanoelectronic and optoelectronic devices. Here, in this work, we investigate the structural, electronic and optical features of ZnO/ZrSSe vdWHs for different stacking patterns of ZnO/SeZrS and ZnO/SZrSe by employing first-principles calculations. Binding energy and molecular dynamics calculations are also employed to confirm the structural and thermal stability of the ZnO/ZrSSe vdWHs for both models.

Computational insights into structural, electronic and optical characteristics of GeC/CN van der Waals heterostructures: effects of strain engineering and electric field.

Vertical heterostructures from two or more than two two-dimensional materials are recently considered as an effective tool for tuning the electronic properties of materials and for designing future high-performance nanodevices. Here, using first principles calculations, we propose a GeC/CN van der Waals heterostructure and investigate its electronic and optical properties. We demonstrate that the intrinsic electronic properties of both GeC and CN monolayers are quite preserved in GeC/CN HTS owing to the weak forces.