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从离散的SSH模型出发,考虑了链内的电子相互作用,以及由杂质和周围链上的荷电孤子产生的库仑势的影响,探讨了各种掺杂浓度的反式聚乙炔中孤子晶格的能谱与电子束缚态。计算结果表明:在孤子晶格的能谱中,在价带底有两条定域能级,在导带顶存在着多个电子束缚态,随掺杂浓度的升高,束缚态的局域性减弱,禁带中的孤子能级形成孤子能带。当掺杂浓度高达16.67%时,所有的电子束缚态都消失,转变为扩展态。孤子晶格的禁带宽度随着掺杂浓度的增加而增大,最高占据态与导带底之间的能隙则随之逐渐减小。孤子能带底与价带顶之间的能隙在临界浓度附近有一极大值。还讨论了电子-电子相互作用对孤子晶格能谱的影响。
Based on the discrete SSH model, the electronic interactions in the chain and the Coulomb’s potential generated by the charged solitons in the surrounding chain are considered, and the soliton lattice of the trans-polyacetylene Spectra and electron bound states. The calculated results show that there are two localized energy levels in the energy band of the soliton lattice and several electron-bound states at the top of the conduction band. With the increase of the doping concentration, the bound state Sexually diminished, soliton energy levels in the forbidden band form soliton energy band. When the doping concentration is as high as 16.67%, all the electron-bound states disappear and transform into the extended state. The forbidden band width of the soliton lattice increases with the doping concentration, and the energy gap between the highest occupied state and the conduction band bottom decreases. The energy gap between the bottom of soliton and the top of the valence band has a maximum near the critical concentration. The effect of electron-electron interaction on the spectrum of the soliton lattice is also discussed.