Investigation of thermoelectric transport properties of single-layer XSe2 (X=Zr/Hf)

doi:10.11949/0438-1157.20230622

Abstract

Abstract:

Based on the density functional theory of first-principles, the thermoelectric transport properties of monolayer ZrSe₂ and HfSe₂ are systematically studied by combining Boltzmann transport equation and deformation potential theory. The influence mechanism of phonon harmonic effect and anharmonic effect on lattice thermal conductivity was analyzed, and the thermoelectric parameters such as Seebeck coefficient, power factor and conductivity at different temperatures were calculated. The conclusions indicate that the lattice thermal conductivities of monolayer ZrSe₂ and HfSe₂ are 3.23 and 4.50 W/(m·K) at 300 K respectively, and decrease with the increase of temperature. Meanwhile, the transverse acoustic branch (TA) in phonon branches plays a major role in the thermal conductivity. The highest ZT of n-type single-layer ZrSe₂ and HfSe₂ at 300 K are 1.50 and 1.95 respectively (higher than p-type). Among them, single-layer HfSe₂ performs better, so n-type single-layer HfSe₂ is a good thermoelectric material. Finally, the research results could provide theoretical guidance and reference for thermoelectric design and application based on single-layer ZrSe₂ and HfSe₂.

Key words: nanomaterials, computer simulation, heat conduction, phonon, thermoelectric transport properties, first-principles

摘要：

基于第一性原理的密度泛函理论(DFT)结合Boltzmann输运方程(BTE)和形变势理论(DP)系统地研究了单层ZrSe₂和HfSe₂的热电输运特性，分析了二者声子的谐性效应和非谐性效应对其晶格热导率的影响机理，并计算了不同温度下二者的塞贝克系数、功率因数、电导率等热电参数。研究结果表明：在300 K时，单层ZrSe₂和HfSe₂的晶格热导率分别为3.23和4.50 W/(m·K)，且随温升降低；各声子支中横向声学支(TA)对热导率的贡献起主要作用。300 K时n型单层ZrSe₂和HfSe₂的最高ZT分别为1.50和1.95(高于p型)，其中单层HfSe₂表现更佳，因此n型单层HfSe₂是一种良好的热电材料。该研究结果可为基于单层ZrSe₂和HfSe₂的热电设计和应用提供理论指导及借鉴。

关键词: 纳米材料, 计算机模拟, 热传导, 声子, 热电输运特性, 第一性原理

CLC Number:

TB 34

Yuanchao LIU, Bin GUAN, Jianbin ZHONG, Yifan XU, Xuhao JIANG, Duan LI. Investigation of thermoelectric transport properties of single-layer XSe₂(X=Zr/Hf)[J]. CIESC Journal, 2023, 74(9): 3968-3978.

刘远超, 关斌, 钟建斌, 徐一帆, 蒋旭浩, 李耑. 单层XSe₂（X=Zr/Hf）的热电输运特性研究[J]. 化工学报, 2023, 74(9): 3968-3978.

Figures/Tables 17

Fig.1 Crystal structure of monolayer XSe2 （X=Zr/Hf）

Fig.2 Schematic diagram of theoretical calculations process

Fig.3 Thermal conductivity of monolayer ZrSe2 and HfSe2 as a function of temperature

Fig.4 Contribution of phonon branches to the total thermal conductivity of monolayer ZrSe2 and HfSe2 at different temperatures

Table 1 Contributions of phonon branches to the total thermal conductivity of monolayer ZrSe2 and HfSe2 （300 K）

材料	ZA	TA	LA	ZO	TO	LO
ZrSe₂	32.14%	35.40%	23.90%	3.24%	1.30%	0.17%
HfSe₂	31.07%	36.07%	25.62%	2.24%	1.21%	0.15%

Fig.5 Phonon spectra of monolayer ZrSe2 and HfSe2

Fig.6 Phonon group velocity of monolayer ZrSe2 and HfSe2 as a function of frequency at 300 K

Fig.7 Phonon lifetimes of monolayer ZrSe2 and HfSe2 as a function of frequencyat 300 K

Fig.8 Grüneisen parameters of monolayer ZrSe2 and HfSe2 as a function of frequency at 300 K

Table 2 Mean Grüneisen parameters of each phonon branch to monolayer ZrSe2 and HfSe2

材料	平均格林艾森参数
材料	300 K	450 K	600 K	750 K	900 K
ZrSe₂	1.514	1.517	1.518	1.518	1.519
HfSe₂	1.339	1.345	1.347	1.348	1.349

Fig.9 Three-phonon scattering phase space in monolayer ZrSe2 and HfSe2 at 300 K

Fig.10 Phonon scattering rate of monolayer ZrSe2 and HfSe2 at 300 K

Fig.11 Cumulative lattice thermal conductivity of monolayer ZrSe2 and HfSe2 as a function of MFP and frequency at different temperatures

Fig.12 Energy band structure and electric density of states for monolayer ZrSe2 and HfSe2

Fig.13 Electron transport coefficient for monolayer ZrSe2 and HfSe2 at 300, 600 and 900 K

Fig.14 ZT of monolayer ZrSe2 and HfSe2 as a function of carrier concentration at different temperatures

Table 3 m*， El， C2D， μ and τ of carriers in monolayer ZrSe2 and HfSe2 （300 K）

材料	载流子	有效质量		形变势常数E_l/eV	弹性常数C_2D/(J/m²)	载流子迁移率μ/(cm²/(V·s))	弛豫时间τ/(10^-13 s)
材料	载流子	m $Г - M *$ (m_e)	m $M - K *$ (m_e)	形变势常数E_l/eV	弹性常数C_2D/(J/m²)	载流子迁移率μ/(cm²/(V·s))	弛豫时间τ/(10^-13 s)
ZrSe₂	空穴(p-type)	-0.354	-0.331	-7.76	64.24	128.82	0.25
ZrSe₂	电子(n-type)	1.999	0.251	-1.93	64.24	490.33	1.97
HfSe₂	空穴(p-type)	-0.383	-0.368	-7.64	69.11	117.48	0.25
HfSe₂	电子(n-type)	2.231	0.218	-1.40	69.11	1031.54	4.08

Table 3 m*， El， C2D， μ and τ of carriers in monolayer ZrSe2 and HfSe2 （300 K）

材料	载流子	有效质量		形变势常数E_l/eV	弹性常数C_2D/(J/m²)	载流子迁移率μ/(cm²/(V·s))	弛豫时间τ/(10^-13 s)
材料	载流子	m $Г - M *$ (m_e)	m $M - K *$ (m_e)	形变势常数E_l/eV	弹性常数C_2D/(J/m²)	载流子迁移率μ/(cm²/(V·s))	弛豫时间τ/(10^-13 s)
ZrSe₂	空穴(p-type)	-0.354	-0.331	-7.76	64.24	128.82	0.25
ZrSe₂	电子(n-type)	1.999	0.251	-1.93	64.24	490.33	1.97
HfSe₂	空穴(p-type)	-0.383	-0.368	-7.64	69.11	117.48	0.25
HfSe₂	电子(n-type)	2.231	0.218	-1.40	69.11	1031.54	4.08

References 36

1	Naguib M, Mochalin V N, Barsoum M W, et al. 25th anniversary article: MXenes: a new family of two-dimensional materials[J]. Advanced Materials, 2014, 26(7): 992-1005.
2	Qin D, Yan P, Ding G, et al. Monolayer PdSe₂: a promising two-dimensional thermoelectric material[J]. Scientific Reports, 2018, 8(1): 2764.
3	Li A R, Hu C L, He B, et al. Demonstration of valley anisotropy utilized to enhance the thermoelectric power factor[J]. Nature Communications, 2021, 12(1): 5408.
4	Jaziri N, Boughamoura A, Müller J, et al. A comprehensive review of thermoelectric generators: technologies and common applications[J]. Energy Reports, 2020, 6(7): 264-287.
5	Liu Z H, Mao J, Sui J H, et al. High thermoelectric performance of α-MgAgSb for power generation[J]. Energy & Environmental Science, 2018, 11(1): 23-44.
6	Ortega S, Ibáñez M, Liu Y, et al. Bottom-up engineering of thermoelectric nanomaterials and devices from solution-processed nanoparticle building blocks[J]. Chemical Society Reviews, 2017, 46(12): 3510-3528.
7	Mleczko M J, Zhang C F, Lee H R, et al. HfSe₂ and ZrSe₂: two-dimensional semiconductors with native high-κ oxides[J]. Science Advances, 2017, 3(8): e1700481.
8	Wang X M, Mo D C, Lu S S. On the thermoelectric transport properties of graphyne by the first-principles method[J]. The Journal of Chemical Physics, 2013, 138(20): 204704-204712.
9	Wickramaratne D, Zahid F, Lake R K. Electronic and thermoelectric properties of few-layer transition metal dichalcogenides[J]. The Journal of Chemical Physics, 2014, 140(12): 124710-124722.
10	Kresse G, Hafner J. Ab initio molecular dynamics for liquid metals[J]. Physical Review B, Condensed Matter, 1993, 47(1): 558-561.
11	Kresse G, Furthmüller J. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set[J]. Physical Review B, Condensed Matter, 1996, 54(16): 11169-11186.
12	Blöchl P E, Jepsen O, Andersen O K. Improved tetrahedron method for brillouin-zone integrations[J]. Physical Review B, 1994, 49(23): 16223-16233.
13	Perdew J P, Burke K, Ernzerhof M. Generalized gradient approximation made simple[J]. Physical Review Letters, 1996, 77(18): 3865-3868.
14	Baroni S, de Gironcoli S, Corso A D, et al. Phonons and related crystal properties from density-functional perturbation theory[J]. Reviews of Modern Physics, 2001, 73(2): 515-562.
15	Li W, Carrete J, Katcho N A, et al. ShengBTE: a solver of the Boltzmann transport equation for phonons[J]. Computer Physics Communications, 2014, 185(6): 1747-1758.
16	Madsen G K H, Singh D J. BoltzTraP. A code for calculating band-structure dependent quantities[J]. Computer Physics Communications, 2006, 175(1): 67-71.
17	Bardeen J, Shockley W. Deformation potentials and mobilities in non-polar crystals[J]. Physical Review, 1950, 80(1): 72-80.
18	Takagi S, Toriumi A, Iwase M, et al. On the universality of inversion layer mobility in Si MOSFET’s (Part Ⅰ): Effects of substrate impurity concentration[J]. IEEE Transactions on Electron Devices, 1994, 41(12): 2357-2362.
19	Zhang L C, Qin G Z, Fang W Z, et al. Tinselenidene: a two-dimensional auxetic material with ultralow lattice thermal conductivity and ultrahigh hole mobility[J]. Scientific Reports, 2016, 6(1): 19830.
20	Peng B, Zhang H, Shao H Z, et al. Towards intrinsic phonon transport in single-layer MoS₂ [J]. Annalen Der Physik, 2016, 528(6): 504-511.
21	Hong Y, Zhang J C, Zeng X C. Thermal conductivity of monolayer MoSe₂ and MoS₂ [J]. The Journal of Physical Chemistry C, 2016, 120(45): 26067-26075.
22	Ouyang B, Chen S D, Jing Y H, et al. Enhanced thermoelectric performance of two dimensional MS₂ (M=Mo, W) through phase engineering[J]. Journal of Materiomics, 2018, 4(4): 329-337.
23	Lindroth D O, Erhart P. Thermal transport in van der Waals solids from first-principles calculations[J]. Physical Review B, 2016, 94(11): 115205.
24	Shafique A, Samad A, Shin Y H. Ultra low lattice thermal conductivity and high carrier mobility of monolayer SnS₂ and SnSe₂: a first principles study[J]. Physical Chemistry Chemical Physics, 2017, 19(31): 20677-20683.
25	Abdulsalam M, Rugut E, Joubert D P. Mechanical, thermal and thermoelectric properties of MX₂ (M=Zr, Hf; X=S, Se)[J]. Materials Today Communications, 2020, 25: 101434.
26	Gonze X, Lee C. Dynamical matrices, Born effective charges, dielectric permittivity tensors, and interatomic force constants from density-functional perturbation theory[J]. Physical Review B, 1997, 55(16): 10355-10368.
27	Mounet N, Marzari N. First-principles determination of the structural, vibrational and thermodynamic properties of diamond, graphite, and derivatives[J]. Physical Review B, 2005, 71(20): 205214.
28	Huang L F, Cao T F, Gong P L, et al. Isotope effects on the vibrational, Invar, and Elinvar properties of pristine and hydrogenated graphene[J]. Solid State Communications, 2014, 190: 5-9.
29	Wu X F, Varshney V, Lee J, et al. Hydrogenation of penta-graphene leads to unexpected large improvement in thermal conductivity[J]. Nano Letters, 2016, 16(6): 3925-3935.
30	Carrete J, Mingo N, Curtarolo S. Low thermal conductivity and triaxial phononic anisotropy of SnSe[J]. Applied Physics Letters, 2014, 105(10): 101907-101911.
31	Schelling P K, Phillpot S R, Keblinski P. Comparison of atomic-level simulation methods for computing thermal conductivity[J]. Physical Review B, 2002, 65(14): 144306.
32	Yumnam G, Pandey T, Singh A K. High temperature thermoelectric properties of Zr and Hf based transition metal dichalcogenides: a first principles study[J]. The Journal of Chemical Physics, 2015, 143(23): 234704-234712.
33	Sun J F, Singh D J. Thermoelectric properties of Mg₂ (Ge,Sn): model and optimization of ZT[J]. Physical Review Applied, 2016, 5(2): 024006.
34	Li G P, Ding G Q, Gao G Y. Thermoelectric properties of SnSe₂ monolayer[J]. Journal of Physics: Condensed Matter, 2017, 29(1): 015001.
35	Jin Z L, Liao Q W, Fang H S, et al. A revisit to high thermoelectric performance of single-layer MoS₂ [J]. Scientific Reports, 2015, 5(1): 18342.
36	Ding G Q, Gao G Y, Huang Z S, et al. Thermoelectric properties of monolayer MSe₂ (M=Zr, Hf): low lattice thermal conductivity and a promising figure of merit[J]. Nanotechnology, 2016, 27(37): 375703.

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Investigation of thermoelectric transport properties of single-layer XSe₂(X=Zr/Hf)

单层XSe₂（X=Zr/Hf）的热电输运特性研究

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References 36

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