First principle calculation of thermoelectric transport performances of new dual transition metal MXene

Huang Sheng-Xing; Chen Jian; Wang Wen-Fei; Wang Xu-Dong; Yao Man

doi:10.7498/aps.73.20240432

Abstract

The quantum restriction effect of charge carriers in two-dimensional materials can significantly improve their power factors. MXene, as a new type of two-dimensional double transition metal material, has attracted extensive attention due to thermoelectric properties, and higher controllability than single transition metal MXene, which has potential applications in thermoelectric devices. In this work, new two-dimensional monolayer double transition metal MXene, i.e. TiZrCO₂ and VYCO₂, are designed and their stabilities, electronic and thermoelectric properties are studied by the first principles and Boltzmann transport theory. It has been shown that both are indirect bandgap semiconductors with mechanical, thermodynamic and kinetic stability, and their thermoelectric properties (Seebeck coefficients, electrical and electronic thermal conductivities and lattice thermal conductivities) in a temperature range from 300 K to 900 K are studied. For the optimal carrier concentration at 300 K, the p-type TiZrCO₂ power factor is 11.40 mW/(m·K²), much higher than that of n-type one, and the VYCO₂ power factor of p-type (2.80 mW/(m·K²)) and n-type (2.20 mW/(m·K²)) are similar to each other. At 300 K, TiZrCO₂ and VYCO₂ have low lattice thermal conductivities of 5.08 W/(m·K) and 3.22 W/(m·K), respectively, and the contributions of optical phonon to the lattice thermal conductivity are both about 30%, i.e. 2.14 W/(m·K) and 1.09 W/(m·K) at 900 K, respectively. At the same time, it is found that at 300 K, when the material sizes of TiZrCO₂ and VYCO₂ are within 12.84 nm and 5.47 nm respectively, their lattice thermal conductivities are almost unchanged, and can be adjusted by adjusting the compositions. At 900 K, the thermoelectric value of p-type TiZrCO₂ and VYCO₂ reach 1.83 and 0.93, respectively, which are better than those of n-type, 0.23 and 0.84. The double transition metals MXene TiZrCO₂ and VYCO₂ have better thermoelectric properties than the single transition metal MXene (such as Sc₂C(OH)₂, ZT = 0.5), and have the potential applications in new thermoelectric materials with excellent comprehensive properties. A set of calculation methods used in this paper can also provide some reference for exploring the thermoelectric properties of a new double transition metal element MXene.

Keywords:

Authors and contacts

School of Materials Science and Engineering, Dalian University of Technology, Dalian 116086, China

Corresponding author: Yao Man, yaoman@dlut.edu.cn

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References

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Cited By

图 1 单层TiZrCO₂和VYCO₂ 4×4×1超胞结构俯视图(a), (b)和侧视图 (c), (d)

Figure 1. Top view (a), (b) and side view (c), (d) of monolayer TiZrCO₂ and VYCO₂ 4×4×1 supercellular structure.

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图 2 单层TiZrCO₂ (a)和VYCO₂ (b)声子色散曲线和声子态密度

Figure 2. Phonon dispersion curve and phonon state density of monolayer TiZrCO₂ (a) and VYCO₂ (b).

DownLoad: Full-Size Img PowerPoint

图 3 单层TiZrCO₂ (a)和VYCO₂ (b)在HSE06泛函下的能带结构及态密度图

Figure 3. Band structure and state density of monolayer TiZrCO₂ (a) and VYCO₂ (b) under HSE06 functional.

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图 4 p型和n型单层TiZrCO₂和VYCO₂ Seebeck (a), (b)、电导率(c), (d)和功率因子(e), (f)随载流子浓度变化图

Figure 4. Variations of monolayer TiZrCO₂ and VYCO₂ Seebeck (a), (b), conductivity (c), (d), and power factor (e), (f) with carrier concentration for p and n types.

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图 5 单层TiZrCO₂和VYCO₂ (a)及MoS₂ (b)晶格热导率随温度变化图

Figure 5. The lattice thermal conductivity of monolayer TiZrCO₂, VYCO₂ (a) and MoS₂ (b) varies with temperature.

DownLoad: Full-Size Img PowerPoint

图 6 不同温度下声学声子和光学声子对单层TiZrCO₂ (a)和VYCO₂ (b)总晶格热导率的贡献

Figure 6. Contribution of acoustic phonons and optical phonons to the total lattice thermal conductivity of monolayer TiZrCO₂ (a) and VYCO₂ (b) at different temperatures.

DownLoad: Full-Size Img PowerPoint

图 8 不同温度下单层TiZrCO₂和VYCO₂晶格热导率随频率(a)(c)和平均自由程MFP(b)(d)的变化规律

Figure 8. The thermal conductivity of monolayer TiZrCO₂ and VYCO₂ lattice changes with frequency (a)(c) and mean free path MFP(b)(d) at different temperatures.

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图 7 300 K下单层TiZrCO₂和VYCO₂的声子速度 (a)(b)、声子寿命 (c)(d)和格林艾森常数 (e)(f)随频率的变化

Figure 7. Phonon velocity (a)(b), phonon lifetime (c)(d), and Grüneisen parameter (e)(f) of monolayer TiZrCO₂ and VYCO₂ at 300 K with frequency.

DownLoad: Full-Size Img PowerPoint

图 9 单层TiZrCO₂ (a)和VYCO₂ (b)热电优值随载流子浓度变化图

Figure 9. The thermoelectric value of monolayer TiZrCO₂ (a) and VYCO₂ (b) varies with carrier concentration.

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表 1 单层TiZrCO₂ 和VYCO₂的晶格常数a、弹性张量和带隙

Table 1. Lattice constants a, elastic tensors, and bandgaps of monolayer TiZrCO₂ and VYCO₂.

	a/Å	C₁₁(C₂₂)/(N·m^–1)	C₁₂/(N·m^–1)	C₆₆/(N·m^–1)	E_PBE/eV	E_HSE06/eV
TiZrCO₂	3.19	247.64	87.88	0.01	0.74	1.50
VYCO₂	3.32	78.41	38.93	0.20	1.10	2.15

DownLoad: CSV

表 2 300 K下单层TiZrCO₂ 和VYCO₂的形变势能E₁、弹性常量C、有效质量$m^* $、弛豫时间τ (括号内数据为文献[35]的计算结果)

Table 2. Deformation potential energy E₁, elastic constant C, effective mass $m^*$, relaxation time τ of monolayer TiZrCO₂ and VYCO₂ at 300 K (the data in brackets are the calculation results of Ref. [35]).

	Carrier type	C/(J·m^–2)	E₁/eV	$m^*/m_{\rm e}$	τ/fs
TiZrCO₂	Electro	248	10.8	2.69	6.39
TiZrCO₂	Hole	248	2.7	0.75	366.56
VYCO₂	Electro	78	3.7	1.67	27.48
VYCO₂	Hole	78	4.81	0.94	28.96
MoS₂	Electro	168(166)	8.34(8.61)	0.46(0.44)	42.51(40.9)
MoS₂	Hole	168	3.81	0.56	167.3

DownLoad: CSV

map

[1]	Zhang X, Zhao L D 2015 J. Materiomics 1 92 Google Scholar
[2]	Snyder G J, Toberer E S 2008 Nat. Mater. 7 105 Google Scholar
[3]	He J, Tritt T M 2017 Science 357 eaak9997 Google Scholar
[4]	Rana G, Gupta R, Bera C 2023 Appl. Phys. Lett. 122 063902 Google Scholar
[5]	Xie W J, Tang X F, Yan Y G, Zhang Q J, Tritt T M 2009 Appl. Phys. Lett. 94 102111 Google Scholar
[6]	Heremans J P, Jovovic V, Toberer E S, et al. 2008 Science 321 554 Google Scholar
[7]	Joshi G, Lee H, Lan Y C, Wang X W, Zhu G H, Wang D Z, Gould R W, Cuff D C, Tang M Y, Dresselhaus M S, Chen G, Ren Z F 2008 Nano Lett. 8 4670 Google Scholar
[8]	Chen X X, Wu H J, Cui J, Xiao Y, Zhang Y, He J Q, Chen Y, Cao J, Cai W, Pennycook S J, Liu Z H, Zhao L D, Sui J H 2018 Nano Energy 52 246 Google Scholar
[9]	Ruleova P, Drasar C, Lostak P, Li C P, Ballikaya S, Uher C 2010 Mater. Chem. Phys. 119 299 Google Scholar
[10]	Zhao L D, He J Q, Berardan D, Lin Y, Li J F, Nan C W, Dragoe N 2014 Energ. Environ. Sci. 7 2900 Google Scholar
[11]	Hicks L D, Dresselhaus M S 1993 Phys. Rev. B 47 12727 Google Scholar
[12]	Ramanathan A A, Khalifeh J M 2018 IEEE Trans. Nanotechnol. 17 974 Google Scholar
[13]	Li M L, Wang N, Jiang M, Xiao H Y, Zhang H B, Liu Z J, Zu X T, Qiao L 2019 J. Mater. Chem. C 7 11029 Google Scholar
[14]	Feng A H, Yu Y, Wang Y, Jiang F, Yu Y, Mi L, Song L X 2017 Mater. Design 114 161 Google Scholar
[15]	Khazaei M, Ranjbar A, Arai M, Yunoki S 2016 Phys. Rev. B 94 125152 Google Scholar
[16]	王剑, 周榆力 2020 西华大学学报(自然科学版) 39 76 Google Scholar Wang J, Zhou Y L 2020 J. Xihua Univ. (Natural Science Edition) 39 76 Google Scholar
[17]	Kumar S, Schwingenschlögl U T 2016 Phys. Rev. B 94 035405 Google Scholar
[18]	Gandi A N, Alshareef H N, Schwingenschlögl U 2016 Chem. Mater. 28 1647 Google Scholar
[19]	Anasori B, Xie Y, Beidaghi M, Lu J, Hosler B C, Hultman L, Kent P R, Gogotsi Y, Barsoum M W 2015 Acs Nano 9 9507 Google Scholar
[20]	Jing Z A, Wang H Y, Feng X H, Xiao B, Ding Y C, Wu K, Cheng Y H 2019 J. Phys. Chem. Lett. 10 5721 Google Scholar
[21]	Kim H, Anasori B, Gogotsi Y, Alshareef H N 2017 Chem. Mater. 29 6472 Google Scholar
[22]	Karmakar S, Saha-Dasgupta T 2020 Phys. Rev. Mater. 4 124007 Google Scholar
[23]	Chang W L, Sun Z Q, Zhang Z M, Wei X P, Tao X 2023 J. Phys. Chem. Solids 176 111210 Google Scholar
[24]	Xiong K W, Cheng Z Q, Liu J P, Liu P F, Zi Z F 2023 Rsc Adv. 13 7972 Google Scholar
[25]	Kresse G, Furthmüller J 1996 Comp. Mater. Sci. 6 15 Google Scholar
[26]	Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865 Google Scholar
[27]	Kresse G, Joubert D 1999 Phys. Rev. B 59 1758 Google Scholar
[28]	Heyd J, Scuseria G E, Ernzerhof M 2003 J. Chem. Phys. 118 8207 Google Scholar
[29]	Madsen G K H, Carrete J, Verstraete M J 2018 Comput. Phys. Commun. 231 140 Google Scholar
[30]	Bardeen J, Shockley W 1950 Phys. Rev. 80 72 Google Scholar
[31]	Zhang Y, Maginn E J 2012 J. Phys. Chem. B 116 10036 Google Scholar
[32]	Togo A, Tanaka I 2015 Scripta Mater. 108 1 Google Scholar
[33]	Li W, Carrete J, Katcho N A, Mingo N 2014 Comput. Phys. Commun. 185 1747 Google Scholar
[34]	Born M, Huang K 1955 Am. J. Phys. 23 474 Google Scholar
[35]	Ouyang B, Chen S D, Jing Y H, Wei T R, Xiong S Y, Donadio D 2018 J. Materiomics 4 329 Google Scholar
[36]	Madsen G K H, Singh D J 2006 Comput. Phys. Commun. 175 67 Google Scholar
[37]	Girotto N, Novko D 2023 Phys. Rev. B 107 064310 Google Scholar
[38]	Xiang J, Ali R N, Yang Y, Zheng Z, Xiang B, Cui X 2019 Physica E 109 248 Google Scholar
[39]	Sahoo S, Gaur A P, Ahmadi M, Guinel, M J F, Katiyar R S 2013 J. Phys. Chem. C. 117 9042 Google Scholar
[40]	Wei X P, Shen J, Du L L, Chang W L, Tao X M 2022 Phys. Scripta 97 085706 Google Scholar
[41]	Zha X H, Yin J, Zhou Y, Huang Q, Luo K, Lang J, Francisco J S, He J, Du S 2016 J. Phys. Chem. C 120 15082 Google Scholar
[42]	Park T, Cho K, Kim S 2021 Adv. Mater. Technol. 6 2100590 Google Scholar
[43]	Wu H, Gu J, Li Z, Liu W, Bao H, Lin H, Yue Y 2022 J. Phys. Condens. Matter. 34 155704 Google Scholar
[44]	Wang L, Liu Q, Zhang Y B 2021 Chin. Phys. B 30 020506 Google Scholar
[45]	董文欣, 李铁平, 张莉, 丁迎春, 何开华 2025 原子与分子 42 046007 Google Scholar Dong W X, Li T P, Zhang L, Ding Y C, He K H 2025 J. At. Mol. Phys. 42 046007 Google Scholar
[46]	Guo Z L, Miao N H, Zhou J, Pan Y C, Sun Z M 2018 Phys. Chem. Chem. Phy. 20 19689 Google Scholar
[47]	刘远超, 关斌, 钟建斌, 徐一帆, 蒋旭浩, 李耑 2023 化工学报 74 3968 Google Scholar Liu C Y, Guan B, Zhong J B, Xu Y F, Jiang X H, Li D 2023 CIESC J. 74 3968 Google Scholar
[48]	Pang G J, Zhang B, Meng F C, Liu Z, Chen Y, Li W 2023 Phys. Rev. B 108 054303 Google Scholar
[49]	Schelling P K, Phillpot S R, Keblinski P 2002 Phys. Rev. B 65 144306 Google Scholar

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