Structural, electronic and energetic properties of water adsorbed on β-Si3N4 (0 0 0 1) surface: First-principles calculations

Surface Science

Volumn 604, Issue 5-6, 2010, Pages 617-622

  Nisar, J ^a   Araújo, C Moysés ^a,b   Ahuja, R ^a,b  

^a UPPSALA UNIVERSITY   (Sweden)

^b ROYAL INSTITUTE OF TECHNOLOGY   (Sweden)

Author keywords

Density functional theory; Silicon nitride; Water semiconductor interface

Indexed keywords

CALCULATIONS; DANGLING BONDS; DISSOCIATION; ELECTRONIC PROPERTIES; MOLECULES; SILICON NITRIDE;

AB INITIO THEORY; ENERGETIC AND ELECTRONIC PROPERTIES; ENERGETIC PROPERTIES; FIRST-PRINCIPLES CALCULATION; PARTIAL DISSOCIATION; SEMICONDUCTOR INTERFACES; WATER DISSOCIATION; WATER MOLECULE;

DENSITY FUNCTIONAL THEORY;

EID: 77249171689     PISSN: 00396028     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.susc.2010.01.001     Document Type: Article

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