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p-Type Co Interstitial Defects in Thermoelectric Skutterudite CoSb3 Due to the Breakage of Sb4-Rings
Chemistry of Materials ( IF 7.2 ) Pub Date : 2016-03-31 00:00:00 , DOI: 10.1021/acs.chemmater.6b00112
Guodong Li 1, 2 , Saurabh Bajaj 3 , Umut Aydemir 2 , Shiqiang Hao 2 , Hai Xiao 4 , William A. Goddard 4 , Pengcheng Zhai 1 , Qingjie Zhang 1 , G. Jeffrey Snyder 2
Chemistry of Materials ( IF 7.2 ) Pub Date : 2016-03-31 00:00:00 , DOI: 10.1021/acs.chemmater.6b00112
Guodong Li 1, 2 , Saurabh Bajaj 3 , Umut Aydemir 2 , Shiqiang Hao 2 , Hai Xiao 4 , William A. Goddard 4 , Pengcheng Zhai 1 , Qingjie Zhang 1 , G. Jeffrey Snyder 2
Affiliation
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Skutterudite CoSb3 based thermoelectric devices have high potential for engineering applications because both n- and p-type doped CoSb3 demonstrate excellent thermoelectric performance. A crucial point concerning the application of CoSb3 is to understand and control its defect chemistry. To reveal the native conductivity behavior of nonstoichiometric CoSb3, we investigated the intrinsic point defects in CoSb3 using density functional theory. We found CoSb3 is p-type in either Co or Sb rich regions of phase stability. Interstitial Co (Coi) and interstitial Co-pair (Coi-p) are the dominant point defects in the Co rich region. However, Coi-p will be difficult to form because the formation temperature of Coi-p is much lower than the synthesis temperature of CoSb3. The unexpected acceptor nature of the Coi or Coi-p defects is explained by the breakage of multiple Sb4-rings. Co vacancy (Cov) is found to be the p-type defect in the Sb rich region. Furthermore, the solubility of excess Co in CoSb3 is expected to be larger than that of Sb because of the lower formation energy and higher carrier concentration of Coi compared with those of Cov.
中文翻译：
Sb 4-环断裂导致热电方钴矿CoSb 3中出现p型Co间隙缺陷
基于Skutterudite CoSb 3的热电器件具有很高的工程应用潜力，因为n型和p型掺杂的CoSb 3均表现出出色的热电性能。关于应用CoSb 3的关键点是了解和控制其缺陷化学。为了揭示非化学计量的CoSb 3的固有电导行为，我们使用密度泛函理论研究了CoSb 3中的固有点缺陷。我们发现CoSb 3在富Co或Sb的相稳定区域中是p型的。间隙Co（Co i）和间隙对（Co i-p）是富Co区域中的主要缺陷点。但是，Co i-p的形成温度比CoSb 3的合成温度低得多，因此难以形成Co i-p。Co i或Co i-p缺陷的意外受体性质是由多个Sb 4环的断裂所解释的。发现钴空位（Co v）是富Sb区域中的p型缺陷。此外，由于与Co v相比，Co i的形成能低且载流子浓度高，因此，CoSb 3中的过量Co的溶解度有望比Sb大。
更新日期：2016-03-31
中文翻译：
Sb 4-环断裂导致热电方钴矿CoSb 3中出现p型Co间隙缺陷
基于Skutterudite CoSb 3的热电器件具有很高的工程应用潜力，因为n型和p型掺杂的CoSb 3均表现出出色的热电性能。关于应用CoSb 3的关键点是了解和控制其缺陷化学。为了揭示非化学计量的CoSb 3的固有电导行为，我们使用密度泛函理论研究了CoSb 3中的固有点缺陷。我们发现CoSb 3在富Co或Sb的相稳定区域中是p型的。间隙Co（Co i）和间隙对（Co i-p）是富Co区域中的主要缺陷点。但是，Co i-p的形成温度比CoSb 3的合成温度低得多，因此难以形成Co i-p。Co i或Co i-p缺陷的意外受体性质是由多个Sb 4环的断裂所解释的。发现钴空位（Co v）是富Sb区域中的p型缺陷。此外，由于与Co v相比，Co i的形成能低且载流子浓度高，因此，CoSb 3中的过量Co的溶解度有望比Sb大。
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