First-principles Study on Electronic Structure and Optical Absorption of BiOCl (110) Surface
The electronic structure and optical absorption of two different terminations ((110)-BiCl and (110)-O) for BiOCl (110) surfaces were calculated by the first-principles based on density functional theory.The results indicate that there is no obvious reconstruction for BiOCl(110) surfaces.For (110)-BiCl surface,surface states are located at the bottom of conduction band,reducing the band gap,and both the conduction and valence band of (ll0)-BiCl surface shift towards the lower energy.However,there exist surface states at the top of valence band of (110)-O surface,and the band gap of (110)-Osurface is slightly wider than that of the bulk.Furthermore,the surface energies of (110)-BiCl and (110)-O are 1.570 J · m-2 and 1.550 J · m-2,respectively.Compared with the optical absorption spectra of BiOCl(110) surface and bulk phase BiOCl,it is found that there is an obvious red-shift for (110)-BiCl surface.
国家科技期刊平台
NSTL
万方数据
维普
