Affiliation:
1. Wuhan Second Ship Design and Research Institute, Wuhan 430205, China
2. College of Railway Rolling Stock, Wuhan Railway Vocational College of Technology, Wuhan 430205, China
3. School of Science, Wuhan University of Technology, Wuhan 430070, China
4. School of Integrated Circuits, Peking University, Beijing 100871, China
Abstract
Two−dimensional (2D) materials with novel structures and electronic properties are promising candidates for the next generation of micro− and nano−electronic devices. Herein, inspired by the recent experimental synthesis of penta−NiN2 (ACS Nano, 2021, 15, 13539–13546), we propose for the first time a novel ternary penta−NiPN monolayer with high stability by partial element substitution. Our predicted penta−NiPN monolayer is a quasi−direct bandgap (1.237 eV) semiconductor with ultrahigh carrier mobilities (103–105 cm2V−1s−1). Furthermore, we systematically studied the adsorption properties of common gas molecules (CO, CO2, CH4, H2, H2O, H2S, N2, NO, NO2, NH3, and SO2) on the penta−NiPN monolayer and its effects on electronic properties. According to the energetic, geometric, and electronic analyses, the penta−NiPN monolayer is predicted to be a promising candidate for NO and NO2 molecules. The excellent electronic properties of and the unique selectivity of the penta−NiPN monolayer for NO and NO2 adsorption suggest that it has high potential in advanced electronics and gas sensing applications.
Funder
National Science Foundation of Hubei Province
Subject
Electrical and Electronic Engineering,Mechanical Engineering,Control and Systems Engineering
Cited by
1 articles.
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