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; Electronic, Optical and Magnetic Materials; Condensed Matter Physics
Abstract :
[en] 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.
Disciplines :
Physics
Author, co-author :
Zhang, Weiwei; Key Laboratory of Mechanics on Disaster and Environment in Western China, Ministry of Education of China, Lanzhou University, Lanzhou, China ; Department of Mechanics and Engineering Sciences, College of Civil Engineering and Mechanics, Lanzhou University, Lanzhou, China ; School of Science, Lanzhou University of Technology, Lanzhou, China
Tang, Gang ; Université de Liège - ULiège > Département de physique > Physique théorique des matériaux
Sahoo, M.P.K. ; Department of Physics, Veer Surandra Sai University of Technology, Burla, India
Liang, Yunting ; School of Energy Engineering, Huanghuai University, Zhumadian, China
Zhang, Yajun ; Key Laboratory of Mechanics on Disaster and Environment in Western China, Ministry of Education of China, Lanzhou University, Lanzhou, China ; Department of Mechanics and Engineering Sciences, College of Civil Engineering and Mechanics, Lanzhou University, Lanzhou, China
Language :
English
Title :
Unified picture for the pressure-controlled band gap in inorganic halide perovskites: Role of strain-phonon and phonon-phonon couplings
Lanzhou University [CN] NSCF - National Natural Science Foundation of China [CN]
Funding text :
This work was financially supported by the Initial Scientific Research Fund of Lanzhou University for Young Researcher Fellow (Grant No. 561120206) and the National Natural Science Foundation of China (Grant No. 051B22001). The calculations are carried out by the Center for Computational Science and Engineering of Lanzhou University and Southern University of Science and Technology.
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