New findings on a Zintl phased K₃Ag₃As₂ ternary semiconductor compound for photovoltaic applications by first-principles methods

Abstract

A Zintl phased K3Ag3As2 ternary compound previously unstudied by ab-initio technques has been analysed for structural, electronic, mechanical, elastic, and optical properties using LDA-PZ, GGA-EV, GGA-PBE, GGA-PBESol, GGA-revPBE, and SO-GGA...