Effects of bromine substitution for iodine on structural stability and phase transition of CsPbI<inf>3</inf>

• Main Authors: Sittichain Pramchu, Atchara Punya Jaroenjittichai, Yongyut Laosiritaworn
• Format: Journal
• Published: 2019
• Subjects: Chemistry; Materials Science; Physics and Astronomy
• Online Access: https://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=85070777870&origin=inward; http://cmuir.cmu.ac.th/jspui/handle/6653943832/66621
• Institution: Chiang Mai University

© 2019 Elsevier B.V. First-principles density functional theory (DFT) and the variable-cell nudged-elastic-band (VC-NEB) method were used to investigate the roles of bromine substitution for iodine in perovskite to non-perovskite phase transition of CsPbI3. CsPb(I1-xBrx)3 mixed halide alloys with x...