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Lone pair Sb 5s orbitals are identified at the valence band maximum of Sb 2 Se 3  bulk crystals using photoemission and density functional theory. The resulting band alignments are determined and implications for solar cell applications are discussed.

Sb 5s2 lone pairs and band alignment of Sb2Se3: a photoemission and density functional theory study

Sb 5s² lone pairs and band alignment of Sb₂Se₃: a photoemission and density functional theory study