{"currentpage":1,"firstResult":0,"maxresult":10,"pagecode":5,"pageindex":{"endPagecode":5,"startPagecode":1},"records":[{"abstractinfo":"通过第一性原理与热力学结合的方法，研究了 Ga，In 等掺杂的 CoSb3基方钴矿化合物中的复杂缺陷问题。详细计算了 Ga，In 在 CoSb3中填充，Co，Sb 位置替换以及填充－替换同时共存等缺陷的形成能。研究结果表明，缺陷形成能与费米能级、化学势等相关。Ga，In 等在方钴矿中不是单纯的填充，而是填充和 Sb 位置替换同时共存的复杂缺陷。Ga掺杂以填充－替换比例2∶1的缺陷为主，而 In 掺杂，根据不同的条件可形成填充，替换，以及不同比例的填充替换复合缺陷，其中尤其以4∶2和2∶1最多。根据巨正则系宗，研究了 Ga，In 掺杂系统的载流子浓度和各缺陷的浓度。发现 Ga，In掺杂的方钴矿由于填充和替换电荷的自补偿效应，其载流子浓度较低，尤其是 Ga 填充，具有类似本征半导体的低载流子浓度，且得到实验证实。In 掺杂系统由于填充替换的比例偏离2∶1，填充位置的 In 比 Ga 的稍高一些，因此具有比 Ga 掺杂更高的载流子浓度。","authors":[{"authorName":"席丽丽","id":"f8d4b605-1687-4c81-9cf7-40385e1e526d","originalAuthorName":"席丽丽"},{"authorName":"邱雨婷","id":"1b614d48-0364-49d4-ab75-268177ce7bdb","originalAuthorName":"邱雨婷"},{"authorName":"<span style=\"color:red\">史</span><span 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