Intrinsic and complex defect engineering of quasi-one-dimensional ribbons Sb 2 S 3 for photovoltaics performance
Sb 2 S 3 has attracted great attention recently as a prospective solar cell absorber material. In this work, intrinsic defects, dopants, and their complexes in Sb 2 S 3 are systematically investigated by using hybrid functional theory. V Sb and V S are dominant native defects and pin the Fermi level near the midgap, which is consistent with the high resistivity observed experimentally. Both V Sb and V S introduce deep levels inside the band gap, which can trap free carriers. Our calculated deep transition levels of V Sb and Sb S are consistent well with the results of the deep-level transient spectroscopy measurement. We further study dopants (including Cu, Ti, Zn, Br, and Cl) in Sb 2 S 3 and find that Zn and Br/Cl are shallow acceptors and donors, respectively, which may be used to control the carrier and trap densities in Sb 2 S 3 . In addition, the defect complexes, i.e., Cu(Zn) Sb +V S and Cl(Br) S +V Sb are also investigated. The interaction between the donor and acceptor defects makes the defect levels of complexes shallower and less detrimental to carrier transport.