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应用紧束缚双带模型对混合卤化物的电荷掺杂性质进行了计算 ,发现单电荷掺杂在混合卤化物中形成极化子 ,双电荷掺杂则形成稳定的双极化子 ;单体的长度和界面耦合都对极化子和双极化子的产生和稳定性有影响 .混合卤化物的单体对掺杂电荷具有选择性 ;电子 电子相互作用并不能使形成双极化子的两个同号电荷相互排斥而形成两个单极化子 .在具有电荷自发转移的材料中 ,混合卤化物单体对掺杂电荷没有像其他混合卤化物一样的选择性 ,掺杂电荷的定域位置取决于两种单体对该电荷的束缚能力
The charge-doping properties of mixed halides were calculated using the tight-binding double-band model. It was found that the single charge doping formed polarons in the mixed halides and the double charge doping formed stable bipolarons. Both length and interfacial coupling have an influence on the generation and stability of polarons and bipolarons. Monomers of mixed halides are selective for doping charges; the electron-electron interaction does not make the formation of bipolarons two The charges of the same sign repel each other to form two monopoles.In the material with spontaneous charge transfer, the mixed halide monomer has no selectivity to the doped charge as other mixed halides, and the doping domain The location depends on the ability of the two monomers to bind the charge