Temperature-induced changes in optical properties of cubic CH$_3$NH$_3$SnI$_3$ using phonopy-FHI-aims

TL;DR

This study investigates how temperature affects the optical properties of cubic CH$_3$NH$_3$SnI$_3$, revealing decreases in key optical parameters with rising temperature, which informs its potential for solar cell applications.

Contribution

It provides a detailed computational analysis of temperature-dependent optical properties of cubic CH$_3$NH$_3$SnI$_3$, a promising material for solar cells, using phonopy-FHI-aims.

Findings

Optical absorption coefficient decreases with temperature.

Refractive index remains relatively stable across temperatures.

Reflectivity tends to decrease as temperature increases.

Abstract

This research explores how temperature influences the optical characteristics of Cubic Methylammonium Tin Iodide (CH$_3$NH$_3$SnI$_3$), a material showing great promise for solar cell technology. The variations in the optical absorption coefficient, refractive index, extinction coefficient, reflectivity, and optical conductivity was examined over a range of temperatures and crystallographic orientations ([100], [010], [001]). The findings indicate that as temperature rises, there is a general decrease observed in the absorption coefficient, refractive index, extinction coefficient, and optical conductivity. Similarly, reflectivity also tends to decrease with increasing temperature. These findings suggest that Cubic CH$_3$NH$_3$SnI$_3$ exhibits consistent transparency, a stable refractive index, and relatively high reflectivity across different temperature conditions. Its low optical conductivity, typical of semiconductor materials, indicates its suitability for facilitating efficient charge separation and transport within solar cells. This research significantly adds to our comprehension of optical properties of CH$_3$NH$_3$SnI$_3$, paving the way for its potential use in solar cell applications.