First principles investigation of intrinsic and Na defects in XTe (X=Ca, Sr, Ba) nanostructured PbTe
文献类型：期刊论文
| 作者 | Zhang, Xuemei1,5; Toriyama, Michael Y.3; Male, James P.3; Feng, Zhenzhen4; Guo, Shuping1,5; Jia, Tiantian2; Ti, Zhuoyang1,5; Snyder, G. Jeffrey3; Zhang, Yongsheng1,5 |
| 刊名 | MATERIALS TODAY PHYSICS
 |
| 出版日期 | 2021-07-01 |
| 卷号 | 19 |
| 关键词 | Thermoelectric Point defect Solid solution Pseudo-interface PbTe compounds |
| ISSN号 | 2542-5293 |
| DOI | 10.1016/j.mtphys.2021.100415 |
| 通讯作者 | Snyder, G. Jeffrey(jeff.snyder@northwestern.edu) ; Zhang, Yongsheng(yshzhang@theory.issp.ac.cn) |
| 英文摘要 | Embedding isoelectronic and isostructural XTe (X = Ca, Sr, Ba) compounds in Na-doped PbTe can significantly boost thermoelectric performance through interface engineering and phonon scattering. Thus, defects in PbTe-based compounds play an essential role in improving the thermoelectric properties. In this study, we investigate the formation energies of charged intrinsic and extrinsic (Na) defects in a PbTe/PbXTe/XTe pseudo-interface. We find that different synthesis conditions of PbTe uniquely determine the lowest-energy defects. The low formation energies of Na-Sr(1-) (and Na-Pb(1-)) play an important role in increasing the Na concentration in the solid solution PbTe/SrTe interface, in good agreement with the experimental observations. A low energy Na charged defect (n-type Na-Te(3+)) has been distinctly identified in the PbXTe solid solutions as well. Thus, the defect should be eliminated in the SrTe precipitated PbTe system for the p-type purpose. However, if experiments could synthesize the Pb0.5Sr0.5Te solid solution ingot, Na-Te(3+) will play an important role to achieve the n-type behavior. While low energy defects have little effect on the electronic structures in PbTe and XTe, they enhance the density of states around the Fermi level in PbXTe solid solutions. Our work therefore not only elucidates the lowest energy defects in PbTe-based materials, but it also paves the way to understanding and designing promising thermoelectrics with interface phases. (C) 2021 Elsevier Ltd. All rights reserved. |
| WOS关键词 | AB-INITIO ; THERMOELECTRIC PERFORMANCE ; THERMAL-CONDUCTIVITY ; EFFECTIVE-MASS ; POINT-DEFECTS ; PBS ; 1ST-PRINCIPLES ; SEMICONDUCTORS ; EFFICIENCY ; LATTICE |
| 资助项目 | National Natural Science Foundation of China[11774347] ; NSF DMREF[1729487] ; United States Department of Energy through the Computational Science Graduate Fellowship (DOE CSGF)[DE-SC0020347] |
| WOS研究方向 | Materials Science ; Physics |
| 语种 | 英语 |
| WOS记录号 | WOS:000677686000014 |
| 出版者 | ELSEVIER |
| 资助机构 | National Natural Science Foundation of China ; NSF DMREF ; United States Department of Energy through the Computational Science Graduate Fellowship (DOE CSGF) |
| 源URL | [http://ir.hfcas.ac.cn:8080/handle/334002/123152]  |
| 专题 | 中国科学院合肥物质科学研究院 |
| 通讯作者 | Snyder, G. Jeffrey; Zhang, Yongsheng |
| 作者单位 | 1.Chinese Acad Sci, HFIPS, Inst Solid State Phys, Key Lab Mat Phys, Hefei 230031, Anhui, Peoples R China 2.Beijing Computat Sci Res Ctr, Beijing 100193, Peoples R China 3.Northwestern Univ, Dept Mat Sci & Engn, Evanston, IL 60208 USA 4.Henan Univ, Sch Phys & Elect, Inst Computat Mat Sci, Kaifeng 475004, Peoples R China 5.Univ Sci & Technol China, Sci Isl Branch, Grad Sch, Hefei 230026, Anhui, Peoples R China |
| 推荐引用方式 GB/T 7714 | Zhang, Xuemei,Toriyama, Michael Y.,Male, James P.,et al. First principles investigation of intrinsic and Na defects in XTe (X=Ca, Sr, Ba) nanostructured PbTe[J]. MATERIALS TODAY PHYSICS,2021,19. |
| APA | Zhang, Xuemei.,Toriyama, Michael Y..,Male, James P..,Feng, Zhenzhen.,Guo, Shuping.,...&Zhang, Yongsheng.(2021).First principles investigation of intrinsic and Na defects in XTe (X=Ca, Sr, Ba) nanostructured PbTe.MATERIALS TODAY PHYSICS,19. |
| MLA | Zhang, Xuemei,et al."First principles investigation of intrinsic and Na defects in XTe (X=Ca, Sr, Ba) nanostructured PbTe".MATERIALS TODAY PHYSICS 19(2021). |
入库方式： OAI收割
来源：合肥物质科学研究院
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