Journal
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS
Volume 154, Issue -, Pages -Publisher
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.jpcs.2021.110049
Keywords
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Funding
- Natural Science of Foundation of Hubei Province, China [2019CFB225, 2018CFB712]
- National Natural Science Foundation of China [11804032]
- Nature Science Research Project of Jingzhou, Hubei Province of China [2020CB21-22]
- talents and high-level paper cultivation plan from School of Optoelectronic Engineering, Yangtze University
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By employing first-principles calculations, the electronic properties, work function, and optical properties of the lateral heterostructure formed by combining MoS2 and Janus MoSSe have been investigated. The study reveals that the width of Janus MoSSe affects the band gaps and charge distribution, leading to adjustable work function and built-in electric field, bringing new properties and potential applications.
The electronic properties, work function, and optical properties of the lateral heterostructure formed after combining MoS2 and Janus MoSSe ((MoS2)(4-n)/(MoSSe)(n), where n is the width of Janus MoSSe) have been investigated comparatively using first-principles calculations. The electronic structure analysis shows that the band gaps decrease from 1.69 eV for (MoS2)(4)/(MoSSe)(0-1.41) eV for (MoS2)(0)/(MoSSe)(4). Based on the calculated density of states calculations, the valence band edge (VBE) is mainly contributed by Mo 4d states, while the conduction band edge (CBE) is originated from the contribution of Mo 4d and Se 4p orbital hybridization. As the width n increases, the average positive charge on Mo atoms decreases, while the average charge on Se increases. As a consequence, there is a significant enhancement of the built-in electric field in the z-direction, inducing the work functions changed from 6.17 eV for (MoS2)(4)/(MoSSe)(0-5.22) eV for (MoS2)(0)/(MoSSe)(4). The results of this study imply that forming (MoS2)(4-n)/(MoSSe)(n) lateral heterostructure systems which can have adjustable work function and built-in electric field, bring new properties and great potential in different applications.
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