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Effect of vertical strain and in-plane biaxial strain on type-II MoSi2N4/Cs3Bi2I9 van der Waals heterostructure.

Authors :
Liu, Congying
Wang, Zhenwei
Xiong, Wenqi
Zhong, Hongxia
Yuan, Shengjun
Source :
Journal of Applied Physics; 4/28/2022, Vol. 131 Issue 16, p1-10, 10p
Publication Year :
2022

Abstract

Construction of van der Waals heterostructures (vdWHs) from layered materials may form new types of optoelectronic devices with better performance compared to individual layers. Here, we investigate theoretically the structural stability, electronic properties, charge-transport mechanisms, and optical properties of two-dimensional (2D) MoSi<subscript>2</subscript>N<subscript>4</subscript>/Cs<subscript>3</subscript>Bi<subscript>2</subscript>I<subscript>9</subscript> vdWHs by using the first-principles calculations. Our results demonstrate that the 2D MoSi<subscript>2</subscript>N<subscript>4</subscript>/Cs<subscript>3</subscript>Bi<subscript>2</subscript>I<subscript>9</subscript> vdWHs possess a direct bandgap and type-II band alignment due to the built-in electric field induced by the electron transfer from MoSi<subscript>2</subscript>N<subscript>4</subscript> to Cs<subscript>3</subscript>Bi<subscript>2</subscript>I<subscript>9</subscript> layer, which can prevent photoinduced electrons and holes from recombination and thus enhance the carrier lifetime. Furthermore, the optical absorption of the heterostructure is enhanced in the visible and ultraviolet region, and its electronic property is tunable under in-plane strains with a clear metal–semiconductor transition. Finally, we explore more A<subscript>3</subscript>B<subscript>2</subscript>X<subscript>9</subscript>/MA<subscript>2</subscript>Z<subscript>4</subscript> vdWHs with A = Cs; B = In, Sb, Bi; and X = Cl, Br, I in A<subscript>3</subscript>B<subscript>2</subscript>X<subscript>9</subscript> and M = Cr, Mo, Ti; A = Si; and Z = N, P in MA<subscript>2</subscript>Z<subscript>4</subscript>, and we find all three types of band alignments (type-I, type-II, and type-III). Our study provides a comprehensive theoretical understanding of the electronic and optical properties of perovskite-based heterostructures and indicates its potential applications in optoelectronic devices. [ABSTRACT FROM AUTHOR]

Details

Language :
English
ISSN :
00218979
Volume :
131
Issue :
16
Database :
Complementary Index
Journal :
Journal of Applied Physics
Publication Type :
Academic Journal
Accession number :
156623951
Full Text :
https://doi.org/10.1063/5.0080224