First Principle Study on Lead-Free CH3NH3GeI3 and CH3NH3GeBr3 Perovskite Using FHI-aims Code

TL;DR

This study uses first-principles DFT calculations to explore lead-free perovskites CH3NH3GeI3 and CH3NH3GeBr3, assessing their electronic, thermal, and dielectric properties as potential photovoltaic materials to replace toxic lead-based perovskites.

Contribution

It provides a detailed ab-initio analysis of lead-free perovskites CH3NH3GeI3 and CH3NH3GeBr3, including their electronic structure and thermal behavior, which is novel in the context of photovoltaic material research.

Findings

Band gaps of 1.606 eV and 1.925 eV for GeI3 and GeBr3 perovskites.

Temperature effects on lattice constants and band gap shifts were characterized.

Dielectric constants of the materials were determined.

Abstract

An ab-initio calculation in the framework of DFT, as implemented in the FHI-aims package within GGA with the pbe parameterization was carried out in this work. Although methyl ammonium lead iodide, (CH3NH3PbI3) has proven to be an effective photovoltaic material, there remains a main concern about the toxicity of lead. An investigation into the possible replacement of CH3NH3PbI3 withCH3NH3GeI3 and CH3NH3GeBr3as the active layer in perovskite solar cell was carried out. The electronic band structure, bandgap energy and dielectric constants was calculated forCH3NH3GeI3 and CH3NH3GeBr3. The effect of temperature on linear thermal expansion coefficient, and temperature dependent of lattice constant was studied in the temperature range of 273 to 318 K, also band gap shift due to lattice expansion was studied. The dielectric constants of these materials was also determined. The energy band gap calculated for CH3NH3GeI3and CH3NH3GeBr3 at their respective equilibrium lattice constant are 1.606 and 1.925eV respectively.