Open AccessELECTRONIC STATES OF SUBSTITUTIONAL AND INTERSTITIAL GROUP-IB IMPURITIES IN SILICON
Author(s) -
Jiawei Wu
Publication year - 1988
Publication title -
wuli xuebao
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.199
H-Index - 47
ISSN - 1000-3290
DOI - 10.7498/aps.37.1124
Subject(s) - impurity , silicon , delocalized electron , materials science , condensed matter physics , dangling bond , band gap , valence (chemistry) , electronic structure , semimetal , atomic physics , physics , optoelectronics , quantum mechanics
The single-particle electronic states of group-IB impurities, Cu, Ag and Au, in silicon are calculated by use of the self-consistent field scattered-wave Xα method. The clusters XSi4Si12 and XSi10Si16, which have been used in some pioneer works and in our earlier successfully treatments of the 4d transition-metal impurities in silicon, are taken to simulate the silicon crystals locally perturbed by substitutional and tetrahedral interstitial group-IB impurities X, respectively. We find that the substitutional impurities introduce a t2 type level in the band gap. This state is by no means (d-lik, but rather mostly dangling bond-like on the silicon neighbors. The interstitial impurities introduce an a1 type level in the gap. In the case of Si:Au, this state is close to the bottom of conduction band and is rather delocalized. In addition, a hyperdeep s-like level just below the bottom of the valence band is obtained. The trends in the electronic properties of group-IB impurities in silicon have been discussed also.