AUTHOR=Yong Xin , Zhang Jianqi , Ma Xiangchao , He Weiming 

TITLE=Efficient N2- and O2-Sensing Properties of PtSe2 With Proper Intrinsic Defects

JOURNAL=Frontiers in Chemistry

VOLUME=9

YEAR=2021

URL=https://www.frontiersin.org/journals/chemistry/articles/10.3389/fchem.2021.676438

DOI=10.3389/fchem.2021.676438

ISSN=2296-2646

ABSTRACT=<p>Developing efficient N<sub>2</sub> and O<sub>2</sub> gas sensors is of great importance to our daily life and industrial technology. In this work, first-principles calculations are performed to study the N<sub>2</sub> and O<sub>2</sub> gas-sensing properties of pure and defected PtSe<sub>2</sub>. It is found that both N<sub>2</sub> and O<sub>2</sub> adsorb weakly on pure PtSe<sub>2</sub>, and adsorption of the molecules induces negligible changes in the electrical and optical properties. Whereas the Pt@Se anti-site defect significantly improves the N<sub>2</sub> adsorption capacity of PtSe<sub>2</sub> and induces notable changes in the electrical property. Similar results are also observed for the Pt and Se vacancies and Pt@Se anti-site defects when examining O<sub>2</sub> adsorption. In addition, notable changes in the optical absorption spectra of the PtSe<sub>2</sub> with Pt@Se defect are induced upon N<sub>2</sub> adsorption, which also occurs for PtSe<sub>2</sub> with Pt and Se vacancies and Pt@Se anti-site defects upon O<sub>2</sub> adsorption. These results demonstrate that PtSe<sub>2</sub> with the corresponding defects can be both excellent electrical and optical sensors for detecting N<sub>2</sub> and O<sub>2</sub> gases. Our work offers a new avenue for preparing efficient gas sensors.</p>