Comparative Study of Structural and Electronic Properties of Cu-based Multinary Semiconductors

Abstract

We present a systematic and comparative study of the structural and electronic properties of Cu-based ternary and quaternary semiconductors using first-principles electronic structure approaches. The important role that Cu d electrons play in determining their properties is illustrated by comparing results calculated with different exchange correlation energy functionals. We show that systematic improvement of the calculated anion displacement can be achieved by using the Heyd-Scuseria-Ernzerhof (HSE06) functional compared with the Perdew-Burke-Ernzerhof (PBE) functional. Quasiparticle band structures are then calculated within the G0W0 approximation using the crystal structures optimized within the HSE06 functional and starting from the PBE+U mean-field solution. Both the calculated quasiparticle band gaps and their systematic variation with chemical constituents agree very well with experiments. We also predict that the quasiparticle band gaps of the prototypical semiconductor Cu2ZnSnS4 in the kesterite (KS) phase is 1.65 eV and that of the stannite (ST) phase is 1.40 eV. These results are also consistent with available experimental values which vary from 1.45 to 1.6 eV.

21 pages, 8 figures, 2 tables

References in corpus (4)

• Screened Coulomb interaction in the maximally localized Wannier basis
• Ab-initio procedure for effective models of correlated materials with entangled band structure
• The f-electron challenge: localized and itinerant states in lanthanide oxides united by GW@LDA+U
• Coulomb correlation effects in zinc monochalcogenides

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• Evolution of the Fe-3$d$ impurity band state as the origin of high Curie temperature in p-type ferromagnetic semiconductor (Ga,Fe)Sb
• Improved electronic structure prediction of chalcopyrite semiconductors from a semilocal density functional based on Pauli kinetic energy enhancement factor