二维材料XTe2 (X = Pd, Pt)热电性能的第一性原理计算

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摘要

利用密度泛函理论结合玻尔兹曼输运方程, 预测了二维层状热电材料 XTe ₂( X= Pd, Pt)的热电性质. 两种材料都具有较低的热导率, 材料的晶格热导率随温度的升高而降低, 且表现出各向异性. 而电子热导率随温度的升高而升高. 在较低温时, 晶格热导率对总热导率的贡献占据主导地位. 较高的载流子迁移率、电导率及塞贝克系数也对材料的热电转换效率产生极大的影响, 展现出较为优异的电输运性能. 对比分析PdTe ₂和PtTe ₂两种材料的 ZT值, 发现两种材料的热电性能以p型掺杂为主. PtTe ₂单层的 ZT值高于PdTe ₂单层, 并且PtTe ₂单层在常温下的 ZT峰值可达到2.75, 是一种极具潜力的热电材料.

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Abstract

Developing efficient thermoelectric materials has never lost the attraction due to their promising performances in the energy conversion. The different mechanisms of phonon scattering lead to the various outstanding performances of layered materials in thermoelectric properties. So we investigate the structure, electronic and thermoelectric transport properties of Penta- XTe ₂( X= Pd, Pt) layers based on the density functional theory and Boltzmann transport theory. Those monolayers have a beautiful penta-graphene-like buckled structure with a space group of P2_1/ c(No.14). The values of optimized lattice constant a( b) are 6.437 Å (6.145 Å) and 6.423 Å (6.12 Å) for PdTe ₂and PtTe ₂monolayers, respectively. In order to assess the stability, we calculate the phonon dispersion along the high symmetry lines in the Brillouin zone. The second-order harmonic and third-order anharmonic interatomic force constants (IFCs) are calculated by using 5 × 5 × 1 supercell and 4 × 4 × 1 supercell based on the relaxed unit cell. All these results indicate that those monolayers are thermodynamically stable. Energy band structure is essential in obtaining reliable transport properties. So we calculate the band structures of penta- XTe ₂. Both PdTe ₂and PtTe ₂are semiconductors with indirect band gaps of 1.24 eV and 1.38 eV, respectively, which are in good agreement with previous experimental and theoretical results. The lattice thermal conductivity of XTe ₂decreases with temperature increasing, but the electronic thermal conductivity varies with temperature in the opposite way exactly. It is found that the thermal conductivity comes from the contribution of the lattice thermal conductivity at low temperature. The room-temperature total thermal conductivities in the x( y) direction of the PdTe ₂and PtTe ₂monolayers are 3.95 W/(m·K) (2.7 W/(m·K)) and 3.27 W/(m·K)(1.04 W/(m·K)), respectively. The contribution of low thermal conductivity indicates that the thermoelectric properties of PtTe ₂monolayer may be better than those of PdTe ₂monolayer. The relaxation time ( τ) and carrier mobility ( μ) are obtained based on the Bardeen-Shockley deformation potential (DP) theory in two-dimensional materials. Remarkably, they have the higher hole mobility than the electron mobility. The anisotropic electronic transport properties of XTe ₂are obtained by solving Boltzmann transport equation. The electrical conductivity over relaxation time ( σ/ τ) and Seebeck coefficient ( S) contribute to the figure of merit ZT. High Seebeck coefficient ( S) with the value larger than 400 μV/K can be found in both p-type and n-type cases, suggesting that the TE performance of XTe ₂may be considerable. The room-temperature largest ZTvalues of penta- XTe ₂( X= Pd, Pt) at p-type are 0.83 and 2.75 respectively. The monolayer PtTe ₂is a potential thermoelectric material.

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作者及机构信息

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通信作者:胡翠娥,cuiehu@126.com

基金项目:重庆市自然科学基金(批准号: cstc2019jcyj-msxmX0501, cstc2020jcyj-msxmX0616)和重庆市教委科学技术研究项目(批准号: KJ1703044, KJ1703062, KJ1600520)资助的课题

Authors and contacts

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Corresponding author:Hu Cui-E,cuiehu@126.com

Funds:Project supported by the Natural Science Foundation of Chongqing, China (Grant Nos. cstc2019jcyj-msxmX0501, cstc2020jcyj-msxmX0616) and the Science and Technology Research Project of Chongqing Education Committee, China (Grant Nos. KJ1703044, KJ1703062, KJ1600520)

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参考文献

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施引文献

下载: 全尺寸图片幻灯片

Materials	Results	a/Å	b/Å
PdTe₂	Present	6.437	6.145
PdTe₂	Calc.	6.44^[8], 6.439^[35]	6.14^[8], 6.147^[35]
PtTe₂	Present	6.423	6.12
PtTe₂	Calc.	6.44^[36]	—

下载: 导出CSV

PdTe₂	x		y		PtTe₂	x		y
PdTe₂	p	n	p	n	PtTe₂	p	n	p	n
C_2D/(eV·Å^–2)	4.86		3.90			4.75		5.84
E_l/eV	3.6	5.5	3.2	4.6		2.65	3.83	3.9	6.4
m*/m_e	0.88	0.58	0.88	0.58		0.44	0.33	0.46	0.29
μ/(cm²·V^–1·s^–1)	162	157	168	183		1150	1071	630	546
τ/(10^–14s)	8.2	5.3	8.5	6.1		28.9	20.3	16.6	8.9

下载: 导出CSV

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