DOI: 10.1039/d6ra03855g ISSN: 2046-2069
First-principles study of defect chemistry and thermoelectric performance of CaMg 2 Sb 2
Shuai Zhang, Yuan Liu, Wenjing Qiu, Juan Li, Qidong Wang, Kai Han, Xiaole Qiu, Bing SunCompared with p-type transport, n-type CaMg 2 Sb 2 is predicted to exhibit a maximum zT of ∼1.52 at 725 K, with the Ca-rich and Mg-rich growth conditions favoring its transport performance.