Band Structure and Current Carriers Mobilities in Imidazole Crystal

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Abstract
Molecular orbital method in the tight binding approximation has been applied to imidazole crystal. Using STO's the excess hole and electron band structures were determined for the two positions of proton of the hydrogen bond corresponding to extreme resonance structures. The μbb, μ α′.α′ anisotropy of current carriers mobilities in the constant relaxation time is in fair agreement with experimental data. There is, however, no agreement for the μcc, μ α′.α′ ratio. Possible origins of this discrepancy are discussed.