Photo-carrier induced composition separation in mixed-halide CsPb(I x Br1-x )3 perovskite semiconductors; first-principles calculation

被引：0

作者：

Tomita, Ami ^{[1
]}

Nakayama, Takashi ^{[1
]}

机构：

[1] Chiba Univ, Dept Phys, 1 33 Yayoi, Inage, Chiba 2638522, Japan

来源：

APPLIED PHYSICS EXPRESS | 2023年 / 16卷 / 04期

关键词：

perovskite semiconductor; mixed-halide perovskite; solar cell; composition separation; light irradiation; first-principles calculation; quantum well; SOLAR-CELLS; PERFORMANCE;

D O I：

10.35848/1882-0786/acc6b3

中图分类号：

O59 [应用物理学];

学科分类号：

摘要：

The stability of mixed-halide perovskite CsPb(I x Br1-x )(3) against the composition separation is studied by the first-principles calculations in the presence of photo-generated carriers. It is shown that, in the case without carriers, the mixed phase is stable around room temperature owing to the mixing-entropy effect of halide atoms. When such a mixed phase is irradiated under the light and carriers are generated, on the other hand, the composition-separated phase becomes stable. We showed that the confinement of hole carriers in I-rich regions lowers the system energy and promotes composition separation.

引用

页数：5

共 50 条

[31] First-principles calculations to investigate structural, electronic, thermoelectric, and optical properties of heavy thallium perovskite TlPbX3 (X = Cl, Br, I)
Yadav, Rahul
Srivastava, Anshuman
Abraham, Jisha Annie
Sharma, Ramesh
Dar, Sajad Ahmad
MATERIALS SCIENCE AND ENGINEERING B-ADVANCED FUNCTIONAL SOLID-STATE MATERIALS, 2022, 283
[32] Pressure-induced structural, electronic, optical, and mechanical properties of lead-free GaGeX3 3 (X = Cl, Br and, I) perovskites: First-principles calculation
Hasan, Md. Mehedi
Sarker, Md. Amran
Mansur, Mohshina Binte
Islam, Md. Rasidul
Ahmad, Sohail
HELIYON, 2024, 10 (15)
[33] Pressure-Induced Structural, Electronic, and Optical Properties of Lead-Free NaGeX3 (X = F, Cl, Br, and I) Perovskites: First-Principles Calculation
Sarker, Md. Amran
Muntasir, Mahin
Al Momin, Md.
Solayman, Md.
Islam, Md. Rasidul
ADVANCED THEORY AND SIMULATIONS, 2024, 7 (07)
[34] Strain-induced bandgap engineering in CsGeX3 (X = I, Br or Cl) perovskites: insights from first-principles calculations
Xiang, Guangbiao
Wu, Yanwen
Zhang, Man
Leng, Jiancai
Cheng, Chen
Ma, Hong
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2022, 24 (09) : 5448 - 5454
[35] Investigation of structural, electronic, elastic and optical properties of Ge-halide perovskites NaGeX3 (X = Cl, Br and I): A first-principles DFT study
Pingak, Redi Kristian
Bouhmaidi, Soukaina
Setti, Larbi
PHYSICA B-CONDENSED MATTER, 2023, 663
[36] Photoluminescence Study of the Photoinduced Phase Separation in Mixed-Halide Hybrid Perovskite CH3NH3Pb(BrxI1−x)3 Crystals Synthesized via a Solvothermal Method
Baohua Zhang
Fuqiang Guo
Junjun Xue
Lianhong Yang
Yafei Zhao
Mei Ge
Qing Cai
Bin Liu
Zili Xie
Dunjun Chen
Hai Lu
Rong Zhang
Youdou Zheng
Scientific Reports, 7
[37] Photoluminescence Study of the Photoinduced Phase Separation in Mixed-Halide Hybrid Perovskite CH3NH3Pb(BrxI1-x)3 Crystals Synthesized via a Solvothermal Method
Zhang, Baohua
Guo, Fuqiang
Xue, Junjun
Yang, Lianhong
Zhao, Yafei
Ge, Mei
Cai, Qing
Liu, Bin
Xie, Zili
Chen, Dunjun
Lu, Hai
Zhang, Rong
Zheng, Youdou
SCIENTIFIC REPORTS, 2017, 7
[38] Electronic structure, mechanical, phonon, magnetic, and transport analysis of newly inorganic halide double perovskite semiconductors Rb2GeMnX6 (X = Cl, Br) from first-principles DFT calculations
Khandy, Saveer Ahmad
Alotaibi, Reem
Gupta, Dinesh C.
Al-Anazy, Murefah Mana
Boukhris, Imed
OPTICAL AND QUANTUM ELECTRONICS, 2024, 56 (07)
[39] Nature of the band gap of halide perovskites ABX3 (A = CH3NH3, Cs; B = Sn, Pb; X = Cl, Br, I): First-principles calculations
Yuan Ye
Xu Run
Xu Hai-Tao
Hong Feng
Xu Fei
Wang Lin-Jun
CHINESE PHYSICS B, 2015, 24 (11)
[40] Nature of the band gap of halide perovskites ABX3(A=CH3NH3,Cs;B=Sn,Pb;X=Cl,Br,I):First-principles calculations
袁野
徐闰
徐海涛
洪峰
徐飞
王林军
Chinese Physics B, 2015, (11) : 362 - 366

← 1 2 3 4 5 →