Exchange-correlation functional's impact on structural, electronic, and optical properties of (N2H5)PbI3 perovskite

• Published in: Heliyon 2023-07, Vol.9 (7), p.e17779-e17779, Article e17779
• Main Authors: Ahmed, Mohammad Tanvir, Islam, Shariful, Ahmed, Farid
• Format: Article
• Language: English
• Subjects: absorbance; absorption; Band gap; deformation; DFT; energy; Exchange-correlation; Hydrazinium; iodides; Perovskite; refractive index; wavelengths
• ISSN: 2405-8440; 2405-8440
• DOI: 10.1016/j.heliyon.2023.e17779

One of the most popular multifunctional materials in optoelectronic research domains is organometallic perovskites. In this research, DFT calculation on Hydrazinium Lead Iodide (N2H5PbI3, HAPI) perovskite with orthorhombic phase has been studied with distinct exchange-correlation functionals. HAPI showed a slight structural deformation using the LDA CAPZ functionals, revealing the minimum total energy. A very slight change in Mulliken and Hirshfeld charges of each element was observed due to the variation of functionals. The GGA calculations resulted in a perfect orthorhombic phase of HAPI, whereas LDA functional showed slight deformation from the orthorhombic phase. The band gaps of 1.644, 1.633, 1.618, and 1.650 eV were obtained using GGA (PBE, PBEsol, PW91) and LDA (CAPZ) functionals, respectively. HAPI showed a high absorption coefficient of 104 cm−1 order with strong absorption of high energy visible wavelength. A maximum refractive index of 2.8 was observed in the visible wavelength region and a high optical conductivity of over 1015 s−1 suggests that HAPI can be a potential material for numerous optoelectronic research.