Lattice thermal conductivity of monolayer AsP from first-principles molecular dynamics
文献类型：期刊论文
| 作者 | Sun, Yajing1; Shuai, Zhigang1,2,3; Wang, Dong1 |
| 刊名 | PHYSICAL CHEMISTRY CHEMICAL PHYSICS
 |
| 出版日期 | 2018-05-28 |
| 卷号 | 20期号:20页码:14024-14030 |
| ISSN号 | 1463-9076 |
| DOI | 10.1039/c8cp01840e |
| 英文摘要 | Few-layered arsenic-phosphorus alloys, AsxP(1-x), with a puckered structure have been recently synthesized and demonstrated with fully tunable band gaps and optical properties. It is predicted that the carrier mobility of monolayer AsP compounds is even higher than that of black phosphorene (b-P). The anisotropic and orthogonal electrical and thermal transport properties of the puckered group VA elements make them intriguing materials for thermoelectric applications. Herein, we investigated the thermal transport properties of AsP based on first-principles molecular dynamics and the Boltzmann transport equation. We reveal that monolayer AsP with three different chemical structures possesses thermal conductivities lower than b-P, but with increased anisotropy. Further, these structures behave profoundly different on heat conduction. This can be attributed to the distinct low-frequency optical modes associated with their bonding nature. Our results highlight the impact of atomic arrangement on the thermal conductivity of AsP, and the structure-property relationship established may guide the fabrication of thermoelectric materials via the engineered alloying method. |
| 语种 | 英语 |
| WOS记录号 | WOS:000433262300035 |
| 出版者 | ROYAL SOC CHEMISTRY |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/42811]  |
| 专题 | 中国科学院化学研究所 |
| 通讯作者 | Wang, Dong |
| 作者单位 | 1.Tsinghua Univ, Dept Chem, MOE Key Lab Organ Opto Elect & Mol Engn, Beijing 100084, Peoples R China 2.Chinese Acad Sci, Inst Chem, BNLMS, Key Lab Organ Solids, Beijing 100190, Peoples R China 3.Xiamen Univ, Collaborat Innovat Ctr Chem Energy Mat, Xiamen 351005, Peoples R China |
| 推荐引用方式 GB/T 7714 | Sun, Yajing,Shuai, Zhigang,Wang, Dong. Lattice thermal conductivity of monolayer AsP from first-principles molecular dynamics[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS,2018,20(20):14024-14030. |
| APA | Sun, Yajing,Shuai, Zhigang,&Wang, Dong.(2018).Lattice thermal conductivity of monolayer AsP from first-principles molecular dynamics.PHYSICAL CHEMISTRY CHEMICAL PHYSICS,20(20),14024-14030. |
| MLA | Sun, Yajing,et al."Lattice thermal conductivity of monolayer AsP from first-principles molecular dynamics".PHYSICAL CHEMISTRY CHEMICAL PHYSICS 20.20(2018):14024-14030. |
入库方式： OAI收割
来源：化学研究所
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