First principles investigation of water adsorption and charge transfer on III–V(110) semiconductor surfaces

We report a DFT/GGA study of water adsorption and charge transfer at the relaxed (110) surfaces of several III–V binary semiconductors: GaAs, GaSb, and InAs. Our calculations are the first to show that adsorption of dissociated water changes the (110) surface structure. The characteristic III–V bond...

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Veröffentlicht in:	Surface science 2014-04, Vol.622, p.71-82
Hauptverfasser:	Williams, Kristen S., Lenhart, Joseph L., Andzelm, Jan W., Bandara, Sumith V., Baril, Neil F., Henry, Nathan C., Tidrow, Meimei Z.
Format:	Artikel
Sprache:	eng
Schlagworte:	Adsorption Bonding Charge transfer Chemisorption Condensed matter: electronic structure, electrical, magnetic, and optical properties Condensed matter: structure, mechanical and thermal properties Cross-disciplinary physics: materials science rheology Density functional theory Exact sciences and technology GaAs GaSb III–V semiconductor surfaces InAs Mathematical analysis Physics Semiconductors Surface chemistry Water adsorption Work functions
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