First-principles investigation of structural, electronic, optical, mechanical, and phonon properties of Pb- and Sn-based cubic oxide perovskites for optoelectronic applications
Md. Sakib Hasan Saikot, Rifat Rafiu, Imtiaz Ahamed Apon, Ali El‐Rayyes, Md. Azizur Rahman, Mohd. Shkir, Zubair Ahmad, R. Marnadu
Abstract
This study presents a comprehensive first-principles investigation of Pb- and Sn-based cubic perovskites (TiPbO 3 , TiSnO 3 , ZrPbO 3 , and ZrSnO 3 ) using DFT within GGA-PBE and m GGA-rSCAN frameworks.
Topics & Concepts
Materials sciencePhononOptoelectronicsAnisotropyPhotovoltaicsAbsorption (acoustics)DielectricPlasmonElectrical conductorBand gapOxideStructural stabilityLayer (electronics)Electromagnetic shieldingDirect and indirect band gapsElectronic structureCoatingLimitingElectronic band structureIdeal (ethics)Indium tin oxideCondensed matter physicsMetalAbsorption spectroscopyElectrodeWide-bandgap semiconductorPhotovoltaic systemPermittivityStiffnessPerovskite Materials and ApplicationsZnO doping and propertiesHeusler alloys: electronic and magnetic properties