Electronic and Structural Properties of Janus SMoSe/MoX$_2$ (X=S,Se) In-plane Heterojunctions: A DFT Study

TL;DR

This study uses density functional theory to analyze the electronic and structural properties of Janus MoSSe/MoX2 heterojunctions with vacancies, revealing defect-induced states, charge localization, and intrinsic dipoles.

Contribution

It provides new insights into the stability, electronic structure, and defect effects in Janus heterojunctions using DFT calculations.

Findings

Vacancies induce flat midgap states

Heterojunctions exhibit intrinsic dipole moments

Predicted indirect bandgaps between 1.6-1.7 eV

Abstract

The electronic and structural properties of Janus MoSSe/MoX$_2$ (X=S,Se) in-plane heterojunctions, endowed with single-atom vacancies, were studied using density functional theory calculations. The stability of these structures was verified from cohesion energy calculations. Results showed that single-atom vacancies induce the appearance of flat midgap states, and a substantial amount of charge is localized in the vicinity of these defects. As a consequence, these heterojunctions presented an intrinsic dipole moment. No bond reconstructions were noted by removing an atom from the lattice, regardless of its chemical species. Our calculations predicted indirect electronic bandgap values between 1.6-1.7 eV.