Abstract
The electronic structures of poly(carbon disulfide) (PCS) and poly(carbon diselenide) (PCSe) have been studied using the one-dimensional tight-binding SCF-CO (self-consistent field-crystal orbital) method. The most energetically stable structures determined by the numerical energy gradient calculations favour not the trans-skeleton but the cis-skeleton of both PCS and PCSe. The conduction mechanism of the p-type and n-type doped PCS, based on the band structures obtained, is predicted to be different.
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