Sb 5s<sup>2</sup> lone pairs and band alignment of Sb<sub>2</sub>Se<sub>3</sub>: a photoemission and density functional theory study
Christopher H. Don, Huw Shiel, Theodore D. C. Hobson, Christopher N. Savory, Jack E. N. Swallow, Matthew J. Smiles, Leanne A. H. Jones, Thomas J. Featherstone, P. Thakur, Tien‐Lin Lee, K. Durose, Jonathan D. Major, V.R. Dhanak, David O. Scanlon, T. D. Veal
Abstract
Lone pair Sb 5s orbitals are identified at the valence band maximum of Sb<sub>2</sub>Se<sub>3</sub> bulk crystals using photoemission and density functional theory. The resulting band alignments are determined and implications for solar cell applications are discussed.
Topics & Concepts
Density functional theoryLone pairMaterials scienceValence bandAtomic orbitalValence (chemistry)Electronic band structureAtomic physicsElectronic structureAngle-resolved photoemission spectroscopyInverse photoemission spectroscopySemimetalBand gapCrystallographyMolecular physicsCondensed matter physicsPhysicsOptoelectronicsElectronQuantum mechanicsMoleculeChemistryChalcogenide Semiconductor Thin FilmsQuantum Dots Synthesis And PropertiesCrystal Structures and Properties