Journal
MATERIALS CHEMISTRY AND PHYSICS
Volume 277, Issue -, Pages -Publisher
ELSEVIER SCIENCE SA
DOI: 10.1016/j.matchemphys.2021.125615
Keywords
BSe; Heterostructure; First-principles; Light utilization
Categories
Funding
- National Nat-ural Science Foundation of China [11947105, 11904041, 12104077, 51472038]
- Natural Science Foundation of Chongq-ing [cstc2020jcyj-msxmX0557, cstc2020jcyj-msxmX0533, cstc2019jcyj-msxmX0237]
- Science and Technology Research Project of Chongqing Education Committee [KJQN201800501, KJQN201900542, KJQN202000511]
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Inspired by previous studies, this work explores the formation and properties of GaS-BSe heterostructures using density functional theory. The heterostructure exhibits good mobility and efficient light absorption under Type-II band alignment, which can be promoted by strain. This research provides a promising route for designing new vdW heterostructures based on III-VI monolayers and s-GaS.
Inspired by previous studies on the electronic properties of the two-dimensional (2D) hexagonal structure group III-VI binary monolayers, this work further explores possible heterostructures and their potential applications. People have been focusing on transition metal dichalcogenides (TMDCs) based materials for a long time, while the low mobility greatly hinders their further application. After years of exploration and research, the related composite forms and synthesis methods for constructing a heterostructure with ideal band alignment have been well developed. Based on the density functional theory (DFT), we here combine monolayer GaS and BSe through vdW interaction to obtain a new heterostructure form with well-defined type-II alignment. This work proves for the first time that GaS-BSe heterostructures can fully meet all ideal criteria and has a better mobility than pristine structures. We found that the applied electric field can adjust the band alignment between type-I and type-II, while the applied strain can maintain two heterostructures within a relatively wide type-II range, thereby effectively separating the light-induced carriers in space. The tensile strain applied structure can promote light absorption within the solar spectrum. When an external strain is applied, the predicted efficiency of s-GaS can be as high as 21%. This work provides a promising route to design new vdW heterostructures based on group III-VI monolayers and s-GaS with high flexibility and tunability, and is a potential candidate for new electronic devices and photocatalysts.
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