First-principles study of the vibrational characteristics of the heavy element substitution on Cu3SbSe3
文献类型：期刊论文
| 作者 | Xue, Junling; Zhang, Wenqing; Xi, Lili; Guo, Yongliang; Sun, Xinjun; Yang, Jiong; Ke, Xuezhi |
| 刊名 | COMPUTATIONAL MATERIALS SCIENCE
 |
| 出版日期 | 2019-01-30 |
| 卷号 | 156页码:167 |
| 关键词 | The lattice thermal conductivity (LTC) Debye-Callaway model Thermoelectric materials First-principles calculations |
| ISSN号 | 0927-0256 |
| DOI | 10.1016/j.commatsci.2018.09.041 |
| 文献子类 | Article |
| 英文摘要 | Understanding the thermal transport in solids has been an emerging topic since its importance in many fields, such as thermoelectrics. Some typical thermoelectric compounds which has unique vibrational characteristics have been investigated, such as Cu3SbSe3. Experiments have shown that Cu3SbSe3 exhibits abnormally low and nearly temperature-independent lattice thermal conductivity. In this work, we theoretically studied the vibrational characteristics of Ag3SbSe3, Cu3BiSe3 and Cu3SbSe3, which are the substitution of prototype Cu3SbSe3 with heavier elements on each atomic sites. These compounds all exhibit low bulk moduli and group velocities; Ag3SbSe3 and Cu3BiSe3 show larger atomic displacement parameters than Cu3SbSe3 and thus lower Debye temperatures. Both results lead to abnormally low lattice thermal conductivities of these compounds. Furthermore, heavier element substitutions Cu3BiSe3 and Cu3SbTe3 reduce the band gaps, which are expected to be beneficial to higher electrical conductivities than that of Cu3SbSe3. Therefore, due to the lower lattice thermal conductivities and favourable electrical transport properties, Ag3SbSe3 and Cu3BiSe3 are promising thermoelectric candidates. |
| WOS关键词 | LATTICE THERMAL-CONDUCTIVITY ; FILLED SKUTTERUDITE ANTIMONIDES ; TOTAL-ENERGY CALCULATIONS ; WAVE BASIS-SET ; THERMOELECTRIC-MATERIALS ; CRYSTALS ; ENHANCEMENT ; PARAMETERS ; EFFICIENCY ; SOLIDS |
| WOS研究方向 | Materials Science |
| 语种 | 英语 |
| 出版者 | ELSEVIER SCIENCE BV |
| 源URL | [http://ir.sic.ac.cn/handle/331005/27570]  |
| 专题 | 中国科学院上海硅酸盐研究所 |
| 推荐引用方式 GB/T 7714 | Xue, Junling,Zhang, Wenqing,Xi, Lili,et al. First-principles study of the vibrational characteristics of the heavy element substitution on Cu3SbSe3[J]. COMPUTATIONAL MATERIALS SCIENCE,2019,156:167. |
| APA | Xue, Junling.,Zhang, Wenqing.,Xi, Lili.,Guo, Yongliang.,Sun, Xinjun.,...&Ke, Xuezhi.(2019).First-principles study of the vibrational characteristics of the heavy element substitution on Cu3SbSe3.COMPUTATIONAL MATERIALS SCIENCE,156,167. |
| MLA | Xue, Junling,et al."First-principles study of the vibrational characteristics of the heavy element substitution on Cu3SbSe3".COMPUTATIONAL MATERIALS SCIENCE 156(2019):167. |
入库方式： OAI收割
来源：上海硅酸盐研究所
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