Computational investigations of the metal/semiconductor NbS/boron phosphide van der Waals heterostructure: effects of an electric field.

In this work, we design computationally the metal-semiconductor NbS/BP heterostructure and investigate its atomic structure, electronic properties and contact barrier using first-principles prediction. Our results show that the M-S NbS/BP heterostructure is energetically stable and is characterized by weak vdW interactions. Interestingly, we find that the combination of the metallic NbS and semiconducting BP layers leads to the formation of a M-S contact.

First principles prediction of electronic, mechanical, transport and optical properties of the silicane/GaSSe heterostructure.

In this work, we investigated the electronic structure, and mechanical, transport and optical properties of the van der Waals heterostructure formed from silicane (SiH) and Janus GaSSe monolayers using first-principles prediction. The out-of-plane symmetry in the Janus GaSSe monolayer leads to the formation of two different types of GaSSe/SiH heterostructure, namely SGaSe/SiH and SeGaS/SiH stacking patterns. All stacking patterns of the SiH/GaSSe heterostructure are thermodynamically, mechanically and energetically stable at room temperature.

Theoretical prediction of structural, mechanical, and electronic properties of Janus GeSnX (X = S, Se, Te) single-layers.

The breaking of the vertical mirror symmetry in two-dimensional Janus structures has given rise to many outstanding features that do not exist in the original materials. In this work, we study the structural, mechanical, and electronic properties of Janus GeSnX (X = S, Se, Te) single-layers using density functional theory. The stability of the investigated Janus structures has been tested through the analysis of their phonon dispersions and elastic parameters.

Outstanding elastic, electronic, transport and optical properties of a novel layered material CF: first-principles study.

Motivated by very recent successful experimental transformation of AB-stacking bilayer graphene into fluorinated single-layer diamond (namely fluorinated diamane CF) [P. V. Bakharev, M.

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.