甲脒
钙钛矿(结构)
锡
带隙
材料科学
卤化物
密度泛函理论
热电效应
直接和间接带隙
表征(材料科学)
光电子学
电介质
凝聚态物理
光伏系统
热膨胀
化学物理
纳米技术
无机化学
计算化学
化学
热力学
复合材料
结晶学
物理
冶金
生态学
生物
作者
Sanjay Pachori,Rohit Agarwal,Bhanu Prakash,Sarita Kumari,Ajay Singh Verma
标识
DOI:10.1002/ente.202100709
摘要
To analyze potential alternatives, the fundamental physical properties such as structural, electronic, optical, elastic, thermoelectric, and thermodynamic parameters of tin‐based formamidinium FASnX 3 (X = I, Br, Cl) hybrid halide perovskites by using density functional theory are investigated. The calculated results indicate that these compounds exhibit analogous band gap, considerable thermal and elastic stability, and notable optical properties with high dielectric constant and absorption coefficient, significant hole, and electron conductive behavior. The present research work shows as good absorbers for perovskite solar cells, adding to the validity of FP‐LAPW (full‐potential linearized augmented plane wave) methods, simultaneously enhancing the understanding of these practical hybrid perovskite materials. It may be believed that this study will be of a lot of credit for experimentalists for synthesis and characterization of these materials and will be done experimentally in future times due to the very good properties of photovoltaic applications.
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