硅中Mo-B络合物性质的理论研究(英文)

Theoretical Study of the Mo-B Complex in Silicon

Recently, considerabl experimental studies have become available for the 3d transition metal-group ⅢA acceptor complex pair in silicon. Our experimental investigations on 4d transition metal impurities in silicon showed that the interstitial 4d atoms are also easy to move in silicon and to form complexes with other point defects. We have studied the electronic states of the substitutional boron-interstitial molybdenum complex in silicon. The self consistent field calculations were performed by using the SW-Xα theory within the framework of the Watson-sphere-terminated molecular-cluster method. Based on the obtained charge distribution of the system, there is no clear indication to show a transfer of one electron from Mo to B as assumed in the ionic model which has been generally accepted in describing the interaction between a substitutional ⅢA group acceptor atom and an interstitial TM atom.