NO<sub>2</sub> Adsorption Sensitivity Adjustment of As/Sb Lateral Heterojunctions through Strain: First Principles Calculations
Li Yang,
Dengkui Wang,
Dan Fang,
Hao Yan,
Yingjiao Zhai,
Xueying Chu,
Jinhua Li,
Xuan Fang
Affiliations
Li Yang
State Key Laboratory of High Power Semiconductor Lasers, School of Physics, Changchun University of Science and Technology, 7089 Wei-Xing Road, Changchun 130022, China
Dengkui Wang
State Key Laboratory of High Power Semiconductor Lasers, School of Physics, Changchun University of Science and Technology, 7089 Wei-Xing Road, Changchun 130022, China
Dan Fang
State Key Laboratory of High Power Semiconductor Lasers, School of Physics, Changchun University of Science and Technology, 7089 Wei-Xing Road, Changchun 130022, China
Hao Yan
State Key Laboratory of High Power Semiconductor Lasers, School of Physics, Changchun University of Science and Technology, 7089 Wei-Xing Road, Changchun 130022, China
Yingjiao Zhai
State Key Laboratory of High Power Semiconductor Lasers, School of Physics, Changchun University of Science and Technology, 7089 Wei-Xing Road, Changchun 130022, China
Xueying Chu
State Key Laboratory of High Power Semiconductor Lasers, School of Physics, Changchun University of Science and Technology, 7089 Wei-Xing Road, Changchun 130022, China
Jinhua Li
State Key Laboratory of High Power Semiconductor Lasers, School of Physics, Changchun University of Science and Technology, 7089 Wei-Xing Road, Changchun 130022, China
Xuan Fang
State Key Laboratory of High Power Semiconductor Lasers, School of Physics, Changchun University of Science and Technology, 7089 Wei-Xing Road, Changchun 130022, China
Strain engineering is an effective way to adjust the sensing properties of two-dimensional materials. In this paper, lateral heterojunctions (LHSs) based on arsenic and antimony have been designed along the armchair (AC) or zigzag (ZZ) edges. The adsorption and sensing characteristics of As/Sb LHSs to NO2 before and after applying different types of strain are calculated by first principles. The band gaps of all As/Sb heterostructures are contributed by As-p and Sb-p orbitals. In addition, the adsorption energy of As/Sb ZZ-LHS with −4% compression strain is the largest. Furthermore, its work function changes significantly before and after the adsorption of NO2. Meanwhile, strong orbital hybridizations near the Fermi level are observed and a new state is yielded after applying compressive strain. These results indicate that the As/Sb LHS with ZZ interface under −4% compression strain possesses the best sensing properties to NO2. This work lays the foundation for the fabrication of high-performance NO2 gas sensors. High-performance gas sensors can be used to track and regulate NO2 exposure and emission, as well as to track NO2 concentrations in the atmosphere and support the assessment of air quality.
