GW quasiparticle band structures of stibnite, antimonselite, bismuthinite, and guanajuatite

Abstract

We present first-principles calculations of the quasiparticle band structures of four isostructural semiconducting metal chalcogenides A${}_2$B${}_3$ (with A = Sb, Bi and B = S, Se) of the stibnite family within the G${}_0$W${}_0$ approach. We perform extensive convergence tests and identify a sensitivity of the quasiparticle corrections to the structural parameters and to the semicore $d$ electrons. Our calculations indicate that all four chalcogenides exhibit direct band gaps, if we exclude some indirect transitions marginally below the direct gap. Relativistic spin-orbit effects are evaluated for the Kohn-Sham band structures, and included as scissor corrections in the quasiparticle band gaps. Our calculated band gaps are 1.5 eV (Sb${}_2$S${}_3$), 1.3 eV (Sb${}_2$Se${}_3$), 1.4 eV (Bi${}_2$S${}_3$) and 0.9 eV (Bi${}_2$Se${}_3$). By comparing our calculated gaps with the ideal Shockley-Queisser value we find that all four chalcogenides are promising as light sensitizers for nanostructured photovoltaics.

11 pages, 5 figures. Revised manuscript - includes spin-orbit interaction

References in corpus (4)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
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• Quasiparticle Effects in the Bulk and Surface-State Bands of Bi2Se3 and Bi2Te3 Topological Insulators
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