GW quasiparticle band structures of stibnite, antimonselite, bismuthinite, and guanajuatiteReport as inadecuate



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


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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.



Author: Marina R. Filip; Christopher E. Patrick; Feliciano Giustino

Source: https://archive.org/







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