Two−Dimensional Planar Penta−NiPN with Ultrahigh Carrier Mobility and Its Potential Application in NO and NO(2) Gas Sensing

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−NiN(2) (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 (10(3)–10(5) cm(2)V(−1)s(−1)). Furthermore, we systematically studied the adsorption properties of common gas molecules (CO, CO(2), CH(4), H(2), H(2)O, H(2)S, N(2), NO, NO(2), NH(3), and SO(2)) 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 NO(2) molecules. The excellent electronic properties of and the unique selectivity of the penta−NiPN monolayer for NO and NO(2) adsorption suggest that it has high potential in advanced electronics and gas sensing applications.