1. First‐Principles Investigation of NO Molecule Adsorption on As6/Sb6 and Sb6/Bi6 Lateral Heterostructures.
- Author
-
Yang, Dan, Fang, Dan, Wang, Dengkui, Li, Jinhua, Zhai, Yingjiao, Chu, Xueying, Wang, Dandan, Wang, Xiaohua, Yan, Hao, and Fang, Xuan
- Subjects
- *
HETEROSTRUCTURES , *ADSORPTION (Chemistry) , *GAS detectors , *MOLECULES , *CHARGE transfer - Abstract
Predicting and designing highly gas‐sensitive semiconductors is crucial for solving growing environmental problems. Herein, four lateral heterostructures (LHSs), As6/Sb6 AC‐/ZZ‐LHSs and Sb6/Bi6 AC‐/ZZ‐LHSs, are constructed. The adsorption of NO molecule on these LHSs is investigated using first‐principle calculations. The results indicate that the adsorption of NO molecule on As6/Sb6 LHS with armchair (AC) interface is physisorption, whereas NO molecule is chemically adsorbed on As6/Sb6 LHS with zigzag (ZZ) interface and Sb6/Bi6 AC‐/ZZ‐LHSs, with strong adsorption energy and large charge transfer. All LHSs act as charge donors for the NO molecule. Meanwhile, the adsorption of NO molecule causes a significant change in the electronic properties of As6/Sb6 ZZ‐LHS and Sb6/Bi6 AC‐/ZZ‐LHSs, which shows that these LHSs have great potential for application in NO gas sensors. [ABSTRACT FROM AUTHOR]
- Published
- 2023
- Full Text
- View/download PDF