CdTe中镉空位的快速还原
Rapid Recombination by Cadmium Vacancies in CdTe
摘要：
CdTe是一种关键的薄膜光伏技术。非辐射电子-空穴复合将太阳能转换效率从理想值32%降低到目前的22%。镉空位（V_Cd）是p型CdTe中一个重要的受主物种，但关于其结构和电子行为的争论仍在继续。利用从头算缺陷技术，我们计算了V_Cd的负U双受主能级，同时再现了V_Cd^-1空穴极化子，使理论预测与实验观察相一致。我们发现镉空位有利于快速的电荷载流子复合，降低最大功率转换效率超过5%的未经处理的碲化镉-碲二聚，亚稳态结构安排，和非谐势能面的载流子捕获的结果。
英文摘要：
CdTe is a key thin-film photovoltaic technology. Non-radiative electron-hole recombination reduces the solar conversion efficiency from an ideal value of 32% to a current champion performance of 22%. The cadmium vacancy (V_Cd) is a prominent acceptor species in p-type CdTe; however, debate continues regarding its structural and electronic behavior. Using ab initio defect techniques, we calculate a negative-U double-acceptor level for V_Cd, while reproducing the V_Cd^-1 hole-polaron, reconciling theoretical predictions with experimental observations. We find the cadmium vacancy facilitates rapid charge-carrier recombination, reducing maximum power-conversion efficiency by over 5% for untreated CdTe -- a consequence of tellurium dimerization, metastable structural arrangements, and anharmonic potential energy surfaces for carrier capture.
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