The distinctive phase stability and defect physics in CsPbI2Br perovskite

Research output: Journal Publications and Reviews (RGC: 21, 22, 62)21_Publication in refereed journalpeer-review

21 Scopus Citations
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Author(s)

  • Yuxuan Chen
  • Tingting Shi
  • Pengyi Liu
  • Weiguang Xie
  • Ke Chen
  • Xin Xu
  • Lingling Shui
  • Chaoqun Shang
  • Zhihong Chen
  • Guofu Zhou
  • Xin Wang

Detail(s)

Original languageEnglish
Pages (from-to)20201-20207
Journal / PublicationJournal of Materials Chemistry A
Volume7
Issue number35
Online published9 Aug 2019
Publication statusPublished - 21 Sep 2019
Externally publishedYes

Abstract

In this work, the structural, optoelectronic, and defect properties of both the α-phase and β-phase CsPbI2Br are investigated based on first-principles calculations. First, we calculate the bandgap of α-CsPbI2Br using the standard HSE06 method which is in accordance with the experimental bandgap value of 1.9 eV. We also find that α-CsPbI2Br shows comparable optoelectronic properties to CsPbI3. More intriguingly, our calculated results show that both α-phase and β-phase CsPbI2Br possess better thermal and phase stability than CsPbI3 due to the mixture of halide elements, and the optical absorption coefficient of CsPbI2Br also resembles that of CsPbI3 and MAPbI3 due to the lone pair electrons of Pb. Furthermore, the formation energies and transition energy levels of intrinsic point defects indicate that CsPbI2Br exhibits unipolar self-doping behavior (p-type conductivity) and similarly good defect tolerance while the dominant defect changes. Therefore, our present work provides fundamental understanding of the great performance of CsPbI2Br thin films and offers strategies for designing more superior CsPbI2Br-based devices.

Citation Format(s)

The distinctive phase stability and defect physics in CsPbI2Br perovskite. / Chen, Yuxuan; Shi, Tingting; Liu, Pengyi; Xie, Weiguang; Chen, Ke; Xu, Xin; Shui, Lingling; Shang, Chaoqun; Chen, Zhihong; Yip, Hin-Lap; Zhou, Guofu; Wang, Xin.

In: Journal of Materials Chemistry A, Vol. 7, No. 35, 21.09.2019, p. 20201-20207.

Research output: Journal Publications and Reviews (RGC: 21, 22, 62)21_Publication in refereed journalpeer-review