First-principles studies of radiative and nonradiative recombination in halide perovskites (Conference Presentation)

2020 ◽  
Author(s):  
Chris G. Van de Walle
Keyword(s):  
First Principles ◽  
Nonradiative Recombination ◽  
Halide Perovskites

First-principles study on the electronic and optical properties of the orthorhombic CsPbBr3 and CsPbI3 with Cmcm space group

2021 ◽  
Author(s):  
Xianhao Zhao ◽  
Tianyu Tang ◽  
Quan Xie ◽  
like gao ◽  
Limin Lu ◽  
...  
Keyword(s):  
Optical Properties ◽  
Solar Cells ◽  
Energy Conversion ◽  
Conversion Efficiency ◽  
First Principles ◽  
Energy Conversion Efficiency ◽  
Space Group ◽  
Absorbing Materials ◽  
Halide Perovskites ◽  
Lead Halide

The cesium lead halide perovskites are regarded as effective candidates for light-absorbing materials in solar cells, which have shown excellent performances in experiments such as promising energy conversion efficiency. In...

scholarly journals Low-frequency lattice phonons in halide perovskites explain high defect tolerance toward electron-hole recombination

2020 ◽  
Vol 6 (7) ◽  
pp. eaaw7453 ◽  
Author(s):  
Weibin Chu ◽  
Qijing Zheng ◽  
Oleg V. Prezhdo ◽  
Jin Zhao ◽  
Wissam A. Saidi
Keyword(s):  
Low Cost ◽  
Low Frequency ◽  
Nonradiative Recombination ◽  
Defect Tolerance ◽  
Electron Hole ◽  
Surface Hopping ◽  
Recombination Processes ◽  
Halide Perovskites ◽  
Electron And Hole States ◽  
Hole Recombination

Low-cost solution-based synthesis of metal halide perovskites (MHPs) invariably introduces defects in the system, which could form Shockley-Read-Hall (SRH) electron-hole recombination centers detrimental to solar conversion efficiency. Here, we investigate the nonradiative recombination processes due to native point defects in methylammonium lead halide (MAPbI3) perovskites using ab initio nonadiabatic molecular dynamics within surface-hopping framework. Regardless of whether the defects introduce a shallow or deep band state, we find that charge recombination in MAPbI3 is not enhanced, contrary to predictions from SRH theory. We demonstrate that this strong tolerance against defects, and hence the breakdown of SRH, arises because the photogenerated carriers are only coupled with low-frequency phonons and electron and hole states overlap weakly. Both factors appreciably decrease the nonadiabatic coupling. We argue that the soft nature of the inorganic lattice with small bulk modulus is key for defect tolerance, and hence, the findings are general to other MHPs.

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