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Stable structure and effects of sulfur in CdTe/CdS heterojunctions

Structural and electronic properties of S in the CdTe/CdS(0001) interface are studied using the density functional theory. The interstitial S atom may induce the inversion of the surface Cd atoms and sublayer Te atoms of the Cd‐terminated surface, while S atoms may adsorb at the top sites, substitute Te atoms or accumulate at the voids inside the Te‐terminated (111) CdTe surface. Isovalent substituting S for Te in the CdTe(111)/CdS(0001) heterojunctions can reduce the strain arising from lattice mismatch and cause a reduction of interface states, so it may be better for solar cells. Copyright © 2011 John Wiley & Sons, Ltd.