Achieving Ohmic Contacts in NbS2/MoSe2 van der Waals Heterostructure: A First‐Principles Study

Abstract

AbstractThe functionality of electronic and optoelectronic devices relying on two‐dimensional (2D) materials can be substantially influenced by the characteristics of their electrical contacts. Herein, a metal–semiconductor electrical contact between metallic NbS2 and semiconducting MoSe2 monolayer is constructed using first‐principles calculations. The electronic properties and contact characteristics of the NbS2/MoSe2 heterostructure as well as the effects of electric fields and in‐plane strains are also explored. These results indicate that the NbS2/MoSe2 heterostructure exhibits the p‐type Schottky contact (ShC) with low Schottky barriers and possesses low contact resistance of the tunneling barrier. Furthermore, the electronic properties and contact characteristics of the NbS2/MoSe2 heterostructure can be fine‐tuned through the application of in‐plane strains and electric fields. The electric fields give rise to the transformation from p‐type to n‐type ShC as well as the conversion from ShC to Ohmic contact (OhC) in the NbS2/MoSe2 heterostructure. Similarly, in‐plane strains play a role in direct‐to‐indirect band gap transitions and further contribute to the conversion from ShC to OhC in the NbS2/MoSe2 heterostructure. These findings offer valuable theoretical insights that can guide the practical utilization of the NbS2/MoSe2 vdW‐MSH in the development of next‐generation electronic and optoelectronic devices.