Interfacial effect on the optoelectronic and piezoelectric properties of Ge-Sn terminated Halide Perovskite heterostructure from first-principles study

TL;DR

This study uses first-principles calculations to explore how interfacial effects influence the optoelectronic and piezoelectric properties of Ge-Sn terminated halide perovskite heterostructures, highlighting their potential for renewable energy applications.

Contribution

It provides a comprehensive first-principles analysis of Ge-Sn terminated halide perovskite interfaces, revealing their optoelectronic and piezoelectric properties for energy harvesting.

Findings

Remarkable optoelectronic and piezoelectric properties due to asymmetric arrangements.

Validation of piezoelectric performance through electromechanical coupling calculations.

Potential applicability in renewable energy harvesting.

Abstract

Since the very early stages of research on sustainable technologies, green energy conversion has always been a prime focus. With the discoveries of countless functional materials in recent years, significant progress has been made to meet the global energy demand for sustainable development. Among them, halide perovskites have emerged as one of the most promising and reliable materials. In this work, we have investigated the lead-free halide perovskites, vis CsGeCl3 and RbSnBr3, within a framework of density functional theory (DFT) to explore their potential applicability in harvesting clean and renewable energy. This study gives a comprehensive analysis of the bulk, surface (001), and Ge-Sn-terminated interfaces within GGA and mGGA functionals. Interestingly, the inherent asymmetric arrangements of the systems exhibit remarkable optoelectronic and piezoelectric properties. The piezoelectric performance of each surface cut has been validated through the electromechanical coupling calculation.