Structural stability and electronic properties of low-index surfaces of SnS

Journal Article · Wed May 07 00:00:00 EDT 2014 · Journal of Applied Physics

DOI:https://doi.org/10.1063/1.4874775· OSTI ID:22273468

Tritsaris, Georgios A.; Malone, Brad D. ^[1]; Kaxiras, Efthimios ^[1]

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1. School of Engineering and Applied Sciences, Harvard University, Cambridge, Massachusetts 02138 (United States)

Thin film photovoltaic cells are increasingly important for cost-effective solar energy harvesting. Layered SnS is a promising absorber material due to its high optical absorption in the visible and good doping characteristics. We use first-principles calculations based on density functional theory to study structures of low-index surfaces of SnS using stoichiometric and oxygen-containing structural models, in order to elucidate their possible effect on the efficiency of the photovoltaic device. We find that the surface energy is minimized for the surface with orientation parallel to the layer stacking direction. Compared to stoichiometric surfaces, the oxygen-containing surfaces exhibit fewer electronic states near the band gap. This reduction of near-gap surface states by oxygen should reduce recombination losses at grain boundaries and interfaces of the SnS absorber, and should be beneficial to the efficiency of the solar cell.

• OSTI ID: 22273468
• Journal Information: Journal of Applied Physics, Vol. 115, Issue 17; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-8979
• Country of Publication: United States
• Language: English

Related Subjects

75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
ABSORPTION
COMPARATIVE EVALUATIONS
DENSITY FUNCTIONAL METHOD
GRAIN BOUNDARIES
INDEXES
INTERFACES
OXYGEN
PHASE STABILITY
PHOTOVOLTAIC EFFECT
RECOMBINATION
SOLAR CELLS
SOLAR ENERGY
STRUCTURAL MODELS
SURFACE ENERGY
SURFACES
THIN FILMS
TIN SULFIDES