Tuning bandgap and energy stability of Organic-Inorganic halide perovskites through surface engineering
Date
2022-07-14
Authors
Singh, Rahul
Singh, Prashant
Balasubramanian, Ganesh
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Iowa State University Digital Repository, Ames IA (United States)
Abstract
Organohalide perovskite with a variety of surface structures and morphologies have shown promising potential owing to the choice of the type of heterostructure dependent stability. We systematically investigate and discuss the impact of 2-dimensional molybdenum-disulphide (MoS2), molybdenum-diselenide (MoSe2), tungsten-disulphide (WS2), tungsten-diselenide (WSe2), boron-nitiride (BN) and graphene monolayers on bandgap and energy stability of organic–inorganic halide perovskites. We found that MAPbI3 deposited on BN-ML shows room temperature stability (-25 meV ∼ 300 K) with an optimal bandgap of ∼ 1.68 eV. The calculated absorption coefficient also lies in the visible-light range with a maximum of 4.9 × 104 cm−1 achieved at 2.8 eV photon energy. On the basis of our calculations, we suggest that the encapsulation of an organic–inorganic halide perovskite monolayers by semiconducting monolayers potentially provides greater flexibility for tuning the energy stability and the bandgap.
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IS-J 10852
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article
Comments
This is a manuscript of an article published as Singh, Rahul, Prashant Singh, and Ganesh Balasubramanian. "Tuning bandgap and energy stability of Organic-Inorganic halide perovskites through surface engineering." Computational Materials Science 213 (2022): 111649.
DOI: 10.1016/j.commatsci.2022.111649.
Copyright 2022 Elsevier B.V.
Posted with permission.
DOE Contract Number(s): AC02-07CH11358; CMMI-1404938.