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- W1999870822 abstract "A short survey is given of our computational approach for the study of the chemical surface sensitivity of some oxide and sulphide semiconductors. Many oxides and sulphides behave as n-type semiconductors with donors originating from nonstoichiometric defects. Therefore, n-type semiconductors with negligible hole concentrations are considered here. Chemical activity of n-type semiconductor surfaces is based on adsorbate interactions both with conduction-band bulk electrons and with localized electrons trapped at surface states. Some effects may also origin from a possible ionic response of the semiconductor to changing internal electric fields. A dynamical approach with expressions similar to those for the generation-recombination processes (Schockley-Hall-Read theory) is used to describe adsorbate interactions with conduction-band bulk electrons. As practical examples we consider SnO2(110) − 1 × 1 and wurtzite CdS(1010) − 1 × 1 surfaces, both being the most stable faces of their structures, respectively, and nonpolar in the bulk derived geometry. With the SnO2(110) surface we use clusters in calculations of localized electronic surface states originating from different defects, while a slab method is used to calculate the atomic relaxation at the CdS(1010) surface." @default.
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- W1999870822 date "1997-01-01" @default.
- W1999870822 modified "2023-10-17" @default.
- W1999870822 title "Computational approach for the chemical sensitivity of oxide and sulphide semiconductor surfaces" @default.
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- W1999870822 doi "https://doi.org/10.1088/0031-8949/1997/t69/054" @default.
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