Unified picture for the pressure-controlled band gap in inorganic halide perovskites: Role of strain-phonon and phonon-phonon couplings

doi:10.1103/PhysRevB.105.075150

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	Unified picture for the pressure-controlled band gap in inorganic halide perovskites: Role of strain-phonon and phonon-phonon couplings
	Zhang, Weiwei 1,2,3; Tang, Gang 4; Sahoo, M.P.K.5; Liang, Yunting 6; Zhang, Yajun 1,2
刊名	Physical Review B
	2022-02-15
卷号	105 期号:7
关键词	Bromine compounds Calculations Conversion efficiency Couplings Lead compounds Perovskite Phonons Band gap engineering Compressive strain Effective tool First principle calculations Halide perovskites High-pressure experiment Inorganic halides Out of phase Phonon-phonon couplings Symmetry-mode analysis
ISSN号	2469-9950
DOI	10.1103/PhysRevB.105.075150
英文摘要	Pressure in halide perovskites attracts extensive attention recently as an effective tool for band-gap engineering. Here, combining first-principles calculations and symmetry-mode analyses, we give a general insight into the role of pressure in inorganic halide perovskites and provide a complete and consistent description of the evolution of band gap that observed in high-pressure experiments. We reveal that strain-phonon and phonon-phonon couplings are the essential factors determining the band-gap evolution. The subtle interplay between strain-phonon and phonon-phonon couplings triggers the increase of out-of-phase tilt at a larger pressure, which results in the simultaneous increase of the band gap. Additionally, we point out that the bond lengths vary continuously, and their nonlinear behaviors originate from strain-phonon coupling instead of the stiffening of the volume. With this knowledge, we propose that epitaxial compressive strain continuously decreases the tilt distortion, and reduction of band gap of 0.5 eV is achieved in CsPbBr3 by 5% compressive strain, which may dramatically enhance the energy conversion efficiency. © 2022 American Physical Society.
语种	英语
出版者	American Physical Society
内容类型	期刊论文
源URL	[http://ir.lut.edu.cn/handle/2XXMBERH/157867]
专题	兰州理工大学
作者单位	1.Department of Mechanics and Engineering Sciences, College of Civil Engineering and Mechanics, Lanzhou University, Gansu, Lanzhou; 730000, China; 2.Key Laboratory of Mechanics on Disaster and Environment in Western China, Ministry of Education of China, Lanzhou University, Gansu, Lanzhou; 730000, China; 3.School of Science, Lanzhou University of Technology, Lanzhou; 730050, China; 4.Theoretical Materials Physics, Q-MAT, CESAM, Université de Liège, Liège; B-4000, Belgium; 5.Department of Physics, Veer Surandra Sai University of Technology, Odisha, Burla; 768017, India; 6.School of Energy Engineering, Huanghuai University, Henan, Zhumadian; 463000, China
推荐引用方式 GB/T 7714	Zhang, Weiwei,Tang, Gang,Sahoo, M.P.K.,et al. Unified picture for the pressure-controlled band gap in inorganic halide perovskites: Role of strain-phonon and phonon-phonon couplings[J]. Physical Review B,2022,105(7).
APA	Zhang, Weiwei,Tang, Gang,Sahoo, M.P.K.,Liang, Yunting,&Zhang, Yajun.(2022).Unified picture for the pressure-controlled band gap in inorganic halide perovskites: Role of strain-phonon and phonon-phonon couplings.Physical Review B,105(7).
MLA	Zhang, Weiwei,et al."Unified picture for the pressure-controlled band gap in inorganic halide perovskites: Role of strain-phonon and phonon-phonon couplings".Physical Review B 105.7(2022).