Localized dimers drive strong anharmonicity and low lattice thermal conductivity in ZnSe2
文献类型：期刊论文
| 作者 | Jia, Tiantian2,3,4; Carrete, Jesus3; Feng, Zhenzhen1,2; Guo, Shuping2,4; Zhang, Yongsheng2,4; Madsen, Georg K. H.3 |
| 刊名 | PHYSICAL REVIEW B
 |
| 出版日期 | 2020-09-29 |
| 卷号 | 102 |
| ISSN号 | 2469-9950 |
| DOI | 10.1103/PhysRevB.102.125204 |
| 通讯作者 | Zhang, Yongsheng(yshzhang@theory.issp.ac.cn) ; Madsen, Georg K. H.(georg.madsen@tuwien.ac.at) |
| 英文摘要 | We calculate the lattice thermal conductivities of the pyrite-type ZnSe2 at pressures of 0 and 10 GPa by using the linearized phonon Boltzmann transport equation. We obtain a very low value (0.69 W/mK at room temperature at 0 GPa), comparable to the best thermoelectric materials. The vibrational spectrums are characterized by the isolated high-frequency optical phonon modes due to the stretching of Se-Se dimers and the low-frequency optical phonon modes with a strong anharmonicity due to the rattling modes of Zn atoms, especially the rotations of Zn atoms around these dimers. This means that the existence of localized Se-Se dimers leads to the strong anharmonicity of the low-frequency optical phonon modes. Interestingly, two transverse acoustic phonon modes with similar frequencies and wave vectors have very different degrees of anharmonicity. We show that the anharmonicities of the transverse acoustic phonon modes are connected to the corresponding changes in the pyrite parameters. Furthermore, to determine the thermoelectric performances of ZnSe2, we also investigate its electrical transport properties. Our results show that both p-type and n-type ZnSe2 can possess promising electrical transport properties contributed by the complex energy isosurfaces of both valence and conduction bands. The low thermal conductivities and promising electrical transport properties lead to a large thermoelectric figure of merit of ZnSe2 for both p-type and n-type doping at different pressures. Our study reveals the effect of the localized nonmetallic dimers on the anharmonicity and lattice thermal conductivity in the pyrite-type compound, which can be used to guide researchers to seek promising thermoelectric materials containing nonmetallic dimers. |
| WOS关键词 | HIGH THERMOELECTRIC PERFORMANCE ; BOLTZMANN TRANSPORT-EQUATION ; PLANE-WAVE ; FILLED SKUTTERUDITES ; FIGURE ; MERIT ; BULK ; CHALCOGENIDES ; SOLVER ; COHP |
| 资助项目 | National Natural Science Foundation of China[11774347] ; National Natural Science Foundation of China[11474283] ; China Scholarship Council |
| WOS研究方向 | Materials Science ; Physics |
| 语种 | 英语 |
| WOS记录号 | WOS:000573350400002 |
| 出版者 | AMER PHYSICAL SOC |
| 资助机构 | National Natural Science Foundation of China ; China Scholarship Council |
| 源URL | [http://ir.hfcas.ac.cn:8080/handle/334002/104368]  |
| 专题 | 中国科学院合肥物质科学研究院 |
| 通讯作者 | Zhang, Yongsheng; Madsen, Georg K. H. |
| 作者单位 | 1.Henan Univ, Sch Phys & Elect, Inst Computat Mat Sci, Kaifeng 475004, Peoples R China 2.Chinese Acad Sci, Inst Solid State Phys, Key Lab Mat Phys, HFIPS, Hefei 230031, Peoples R China 3.TU Wien, Inst Mat Chem, A-1060 Vienna, Austria 4.Univ Sci & Technol China, Grad Sch, Sci Isl Branch, Hefei 230026, Peoples R China |
| 推荐引用方式 GB/T 7714 | Jia, Tiantian,Carrete, Jesus,Feng, Zhenzhen,et al. Localized dimers drive strong anharmonicity and low lattice thermal conductivity in ZnSe2[J]. PHYSICAL REVIEW B,2020,102. |
| APA | Jia, Tiantian,Carrete, Jesus,Feng, Zhenzhen,Guo, Shuping,Zhang, Yongsheng,&Madsen, Georg K. H..(2020).Localized dimers drive strong anharmonicity and low lattice thermal conductivity in ZnSe2.PHYSICAL REVIEW B,102. |
| MLA | Jia, Tiantian,et al."Localized dimers drive strong anharmonicity and low lattice thermal conductivity in ZnSe2".PHYSICAL REVIEW B 102(2020). |
入库方式： OAI收割
来源：合肥物质科学研究院
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