Open AccessElectronic structure and optical property of Boron adsorption on wurtzite ZnO(0001) surface
Author(s) -
Yufei Zhang,
Zhiyou Guo,
Cao Dong-Xing
Publication year - 2011
Publication title -
wuli xuebao
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.199
H-Index - 47
ISSN - 1000-3290
DOI - 10.7498/aps.60.066802
Subject(s) - wurtzite crystal structure , pseudopotential , materials science , adsorption , density functional theory , band gap , density of states , atom (system on chip) , surface (topology) , electronic band structure , electronic structure , molecular physics , chemical physics , condensed matter physics , zinc , optoelectronics , chemistry , computational chemistry , physics , geometry , mathematics , computer science , metallurgy , embedded system
The geometrical structure of clean ZnO(0001) surface and B/ZnO(0001) adsorption system are optimized by using the ultra-soft pseudopotential method of total-energy plane wave based on the density functional theory. Adsorption energy, band structure, density of states and optical properties are calculated and discussed in detail. The results reveal that the T4 site is the most stable adsorption site of ZnO(0001) surface. After a B atom is adsorbed on T4 site, the surface band gap narrows down and the surface state changes a lot, the n-type conduction characteristic is weakened. As for the optical properties, we can find that the absorbing ability of ZnO(0001) surface to ultraviolet light is obviously enhanced after the B atom has been adsorbed on the T4 site of ZnO(0001) surface.