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- W2579223669 abstract "A broad range of electrochemical reactions of foremost technological interest occur at the interface between a semiconductor and an electrolyte. We present a first-principles method to study these interfaces, whereby a quantum treatment of the surface states that are induced by the adsorption of ionic species is embedded into a continuum description of the bending of the electronic bands within the depletion region of the semiconductor electrode. The full analytical formulation of the interface energy is presented and its minimization under typical doping and electrolytic conditions is derived. The model is validated by studying Si(110), ${rm SiO}_{2}$(110), and rutile ${rm TiO}_{2}$(110) electrodes; it correctly captures the instability of silicon in water and demonstrates the dominance of surface states in the behavior of the interfacial electrostatic potential. The new computational method provides microscopic insights into the low-voltage regime where surface states determine the overall electrical response of the electrified semiconductor--solution interface." @default.
- W2579223669 created "2017-01-26" @default.
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- W2579223669 date "2017-01-06" @default.
- W2579223669 modified "2023-09-27" @default.
- W2579223669 title "Understanding the role of surface states in the electrical response of semiconductor--electrolyte interfaces from first principles" @default.
- W2579223669 hasPublicationYear "2017" @default.
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