Density functional theory study on the electronic structures and related properties of Ag-doped CH3NH3PbI3 perovskite

• Published in: Results in physics Vol. 15; p. 102709
• Main Authors: Xu, Zi-Wei, Zhang, Cai-Rong, Wu, You-Zhi, Gong, Ji-Jun, Wang, Wei, Liu, Zi-Jiang, Chen, Hong-Shan
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 01.12.2019; Elsevier
• Subjects: Density functional theory; Doping; Electronic structures; Perovskite CH3NH3PbI3; Density functional theory; Electronic structures; Perovskite CH3NH3PbI3; Doping

[Display omitted] •Introducing Ag dopant into CH3NH3PbI3 is endothermic.•High concentration of Ag dopant increases the band gap.•Ag dopant leads to the increase of hole and electron effective masses.•Ag dopant enhances the exciton binding energy. In order to improve power conversion efficiency and s...