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

Author:

Khang Nguyen D.1,Nguyen Cuong Q.23,Nguyen Chuong V.4ORCID

Affiliation:

1. Faculty of Electric Engineering Hanoi University of Industry Hanoi 100000 Vietnam

2. Institute of Research and Development Duy Tan University Da Nang 550000 Vietnam

3. Faculty of Natural Sciences Duy Tan University Da Nang 550000 Vietnam

4. Department of Materials Science and Engineering Le Quy Don Technical University Ha Noi 100000 Vietnam

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.

Publisher

Wiley

Subject

Multidisciplinary,Modeling and Simulation,Numerical Analysis,Statistics and Probability

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