Self-consistent Crystal Orbital Study on Polyphosphorus and Polynitrogen Chains

Abstract

Abstract: SCF-CNDO/2-COmethod is used to study the band structures and electronic properties of one dimensional polyphosphorus and polynitrogen chains(including the corresponding protonated chains). The polyphosphorus chains are expected to be semiconductors, but insulators for the polynitrogen chains. This prospect can not be changed by means of protonation for the corresponding chains. Since the lowest unoccupied bandwidth(LUBW) is much wider than the highest occupied bandwidth(HOBW) for the polyphosphorus chain, the mobility of electrons in LUband is much higher than that of holes in HOband. The conduction of the polyphosphorus chain should mainly depend on the conducting electrons in LUband. From a view of semiconductor materials, the polyphosphorus chain is favorable to form n type semiconductor with doping of donators.

Key words: Polyphosphorus chain, Polynitrogen chain, Self-consistent crystal orbital, Electronic structure

CLC Number:

O631.13

TrendMD:

LI Cheng, HUANG Yuan-He, LIU Ruo-Zhuang, LIU Hua, ZHANG Jin-An. Self-consistent Crystal Orbital Study on Polyphosphorus and Polynitrogen Chains[J]. Chem. J. Chinese Universities, 2000, 21(3): 431.

References

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