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Electronic excitations in CZTS from first-principles

Authors: S. Botti

Ref.: Premières rencontres françaises sur les kesterites pour le photovoltaïque, EDF-Châtou, 13-14/6/2013 (2013)

Abstract: Cu(In,Ga)(Se,S)2 (CIGS) thin-film solar cells have emerged as a technology that can challenge the current hegemony of silicon solar panels. The family of kesterites Cu2ZnSe(S,Se)4 exhibits very similar electronic properties. For the past years we have witnessed a growing interest in kesterites for their potential application in photovoltaics. However, there is still a strong need for fundamental knowledge on the electronic properties and defect physics of this family of semiconductor. From the theoretical perspective, the study of electronic properties of kesterites is particularly hard since standard density functional theory yields often results in quantitative and qualitative disagreement with experiments. By presenting some examples of calculations, I will analyse which theoretical approaches are reliable to calculate band structures, defect levels and absorption spectra including excitonic effects, and I will discuss the physical insight that they allow to gain on electronic excitations in new materials for photovoltaics.