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LCAO MO Treatment for Electronic Structure of Deep Levels in Semiconductors — S + Donor in Silicon

1974; Wiley; Volume: 62; Issue: 2 Linguagem: Inglês

10.1002/pssb.2220620228

1521-3951

Takaki Shimizu, Kana Minami,

Semiconductor Quantum Structures and Devices

Abstract The energy and wave function of the ground state of the S + donor in silicon are calculated by empirical LCAO MO method. The donor state is simulated by a cluster of a S + ion and 274 silicon atoms surrounding it. The interaction and overlap integrals determined by Al‐strup and Johansen are used which fit the bands of silicon calculated by LCAO method to those of OPW calculation. The ground state is known to be totally symmetric, so that only the totally symmetric energy states are calculated. The fact enables to take the large cluster. The calculated MO coefficients agree rather well with those estimated from ENDOR data. Extended Hückel theory is found to be unsuccessful in describing the donor state in this case.