Microscopic models of Hg +, Au o and Pt - isoelectronic interstitial impurities in silicon

Abstract

Rigourous self-consistent field electronic structure calculations have been carried out, for the first time, for the tetrahedal-site interstitial Hg +, Au o and Pt - isoelectronic impurities in silicon. Compact and fully occupied e(d) and t 2(d) levels below the valence band are introduced by mercury and gold impurities, which interact weakly with the host lattice. The presence of a hyperdeep s-like level close to the bottom of the valence band is a relevant feature of the analysed impurities. No shallow donor action was detected for the impurities which are stable in the non paramagnetic Hg 2+, Au + and Pt o charge state configurations.