论文名称：The effect of atomic environment on B-O bonding state based on the ab initio calculations
论文类型：期刊论文
发表刊物：MATERIALS RESEARCH INNOVATIONS
收录刊物：SCIE、EI、Scopus
卷号：19
页面范围：S283-S286
ISSN号：1432-8917
关键字：Ab initio calculations; Boron; Oxygen; Bonding state
摘要：Boron and oxygen are major non-metallic impurities in silicon, and they often exist in the form of boron and oxygen (B-O) pair, which plays an important role in silicon and can induce the silicon-based solar cell suffering a light-induced-degradation in efficiency up to 1-2%. In this work, the ab initio calculations based on the density functional theory (DFT) are carried out to understand the effect of silicon environment on B-O bonding state by comparing the states in vacuum, oxide, and silicon. It has been found out that the contribution of 2s and 2p orbitals of oxygen to the bonding state is always higher than those of the boron. Moreover, because the B-O spacing in silicon is larger, the electronic density of states (DOS) B and O are decreased by the bonding with the silicon atoms, and the bonding strength of B-O pair in silicon is lower than those in boron oxide and vacuum. The decrease in the DOS and the bonding strength is also supported by the fact that the atomic population is also decreased by the silicon environment.
发表时间：2015-05-01