TY - JOUR
T1 - Hydrogen-induced metallicity of SrTiO3 (001) surfaces
T2 - A density functional theory study
AU - Lin, Feng
AU - Wang, Shanying
AU - Zheng, Fawei
AU - Zhou, Gang
AU - Wu, Jian
AU - Gu, Bing Lin
AU - Duan, Wenhui
PY - 2009/1/5
Y1 - 2009/1/5
N2 - The effect of atomic hydrogen adsorption on TiO2-terminated and SrO-terminated SrTiO3 (001) surfaces is studied using density functional theory calculations. Several adsorption coverages (1/12, 1/6, 1/3, 1/2, 2/3, and 1 monolayer) are considered. It is found that the hydrogen adsorption shows site selectivity and causes remarkable surface distortion. Surface metallicity induced by the hydrogen adsorption is observed and revealed to be caused by the electron donation from hydrogen to the surface. Our results suggest a mechanism of hydrogen-induced degradation and hydrogen-sensitive I-V characteristics of SrTiO3-based devices.
AB - The effect of atomic hydrogen adsorption on TiO2-terminated and SrO-terminated SrTiO3 (001) surfaces is studied using density functional theory calculations. Several adsorption coverages (1/12, 1/6, 1/3, 1/2, 2/3, and 1 monolayer) are considered. It is found that the hydrogen adsorption shows site selectivity and causes remarkable surface distortion. Surface metallicity induced by the hydrogen adsorption is observed and revealed to be caused by the electron donation from hydrogen to the surface. Our results suggest a mechanism of hydrogen-induced degradation and hydrogen-sensitive I-V characteristics of SrTiO3-based devices.
UR - http://www.scopus.com/inward/record.url?scp=59249085396&partnerID=8YFLogxK
U2 - 10.1103/PhysRevB.79.035311
DO - 10.1103/PhysRevB.79.035311
M3 - Article
AN - SCOPUS:59249085396
SN - 1098-0121
VL - 79
JO - Physical Review B - Condensed Matter and Materials Physics
JF - Physical Review B - Condensed Matter and Materials Physics
IS - 3
M1 - 035311
ER -