Structural Stability and Optoelectronic Properties of Lead-Free Halide Perovskite CsSnBr3 by Introducing Transition-Metal Dopants

• Published in: Journal of electronic materials Vol. 51; no. 7; pp. 3438 - 3444
• Main Authors: Tang, Fengjie, Yao, Yizhou, Cao, Dan, Yan, Jie, Wang, Jianfeng, Jiang, Zhouting, Zhou, Yun, Jiao, Zhiwei, Shu, Haibo
• Format: Journal Article
• Language: English
• Published: New York Springer US 01.07.2022; Springer Nature B.V
• Subjects: Absorptivity; Atomic radius; Characterization and Evaluation of Materials; Chemistry and Materials Science; Chromium; Copper; Density functional theory; Dopants; Doping; Electronics and Microelectronics; Energy; First principles; Free energy; Heat of formation; Instrumentation; Lead free; Manganese; Materials Science; Mathematical analysis; Metals; Optical and Electronic Materials; Optical properties; Optoelectronics; Original Research Article; Perovskites; Phase transitions; Solid State Physics; Structural stability; Transition metals; Values; Lead-free halide perovskite; optoelectronic properties; structural stability; density functional theory
• ISSN: 0361-5235; 1543-186X
• DOI: 10.1007/s11664-022-09609-4

In order to promote the actual optoelectronic application of lead-free perovskite CsSnBr 3 , the stability and optoelectronic properties of metal dopants in the lead-free perovskite CsSnBr 3 have been studied systematically by using first-principles calculations based on density functional theory. Cd and Mn doping is more efficient in CsSnBr 3 than other considered metal dopants by calculating the doped formation energies. The stability of a doping system is related to the atomic radius of the dopant. Cr, Mn and Cu dopants can enlarge effectively the band gap of CsSnBr 3 and show a higher optical absorption coefficient in short wavelength region of visible light compared to undoped ones. Our work may provide a feasible pathway to manipulate and improve the stability and optoelectronic performance of CsSnBr 3 .