摘要
本文报道硅中间隙位Pd和替位B络合物的Xα-SW自洽计算电子结构的结果.通过与硅中替位B的电子结构以及硅中间隙Pd的电子结构比较,我们发现间隙位Pd原子和替位B原子不形成杂质对能级,通常用来描写间隙位3d过渡金属和IIIA族浅受主杂质对的理论模型──离子模型,不适于处理硅中Pd-B络合物体系.
in this paper we presents the results for the electronic structure of the interstitial Pd-substitu-tional B complex in silicon.The self-consistent-field calculations were performed within the fra-mework of scattered-wave Xa cluster method. Compared with the electronic structure of theisolated interstitial Pd and the isolated substitutional B in silicon,we concluded that for thecomplex Pd-B in silicon no pair level was formed.The ionic model,which is currentlyaccepted to describe interstitial 3d transition metal-IIIA group shallow acceptor impurity pairis not suitable to deal with the system of Pd-B complex in silicon.
基金
国家自然科学基金委员会科学基金
关键词
硅
深能级
络合物
电子结构
Impurity state in silicon
Electronic structure
Complex in silicon
SW-Xαmethod
