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摘要: 利用Koster-Slater的格林函数方法,计算了硅中三空位V3-的电子态能级和波函数.结果表明,V3-在禁带中有五条能级:E(A2)=0.417eV,E(B1)=0.492eV,E(B21)=0.512ev, E(A1)=0.532eV,E(B22)=0.608eV.根据算得的超精细相互作用常数同实验值的比较,定出V3-处于B1态.V3-的B1态点据第1壳层的几率为60.2％,但主要集中在三空位所确定的平面内的二个原子上.
Abstract: The deep energy levels and the wavefunctions of V3- in silicon are calculated by using the Koster-Slater Green's function method. Numerical results show that there are five energy levels in the energy gap, i.e., E(A2)=0.417eV, E(B1)=0.492eV, E(B21)=0.512ev, E(A1)=0.532eV, E(B22)=0.608eV. The hyperfine interactions (h.f.) constant associated with these states are calculated. According to the comparison of the theoretical h.f. constant with the experiments, we determine that the B1-state is occupied by the unpaired electron of V3-. The distributed probability of V3- in B1-state on the nearest neighbour atoms is about 60.2%, the major part of which is centered on the two atoms in the plane determined by the trivacancy.