Structural, Electronic and Optical Properties of Inorganic Perovskite CsPb(1-x)GexI3: A First Principle Approach. (29th July 2022)

• Record Type: Journal Article
• Authors: Anbarasan, Radhakrishnan; Srinivasan, Manickam; Kalyana Sundar, Jeyaperumal; Ramasamy, Perumalsamy
• Is Part Of: Materials technology. Volume 37:Number 9(2022)
• Page Start: 1026
• Page End: 1030
• Publication Date: 2022-07-29
• Subjects: Perovskite -- DFT -- pseudopotential -- band structure -- structural stability; Materials -- Periodicals; Materials science -- Periodicals; Materials -- Technological innovations -- Periodicals; 620.1105
• DOI: 10.1080/10667857.2021.1915057
• Languages: English
• ISSNs: 1066-7857

Abstract

ABSTRACT: In recent years, the inorganic lead-based perovskites have significant consideration owing to their excellent structural stability. In this work, we explore the structural, electronic, and optical properties of α-CsPbI3 and Ge-incorporated α-CsPbI3 perovskites through first-principle calculations. The 12.5% of Ge-mixed CsPbI3 has pleasant structural stability compared to CsPbI3 . The CsPb(1-x) Gex I3 band gap is linearly decreased while increasing Ge concentration, and it varied from 1.45 to 1.12 eV. Besides, Ge doped CsPbI3 perovskites have a more substantial absorption coefficient in the visible regions. This result reveals, the Ge-incorporation on the B-site location enhanced structural stability and optical absorption coefficient of CsPbI3 .