Effect of Sb/Bi atom substitution site on electronic transport properties of Mg2Si0.375Sn0.625 alloy

Li Xin; Xie Hui; Zhang Ya-Long; Ma Ying; Zhang Jun-Tao; Su Heng-Jie

doi:10.7498/aps.71.20221364

Abstract

Mg₂(Si,Sn)-based thermoelectric materials, which are environmentally friendly and low-cost, have great development potential in a moderate temperature range. Electronic transport properties of Mg₂Si_1-xSn_x alloys can be optimized by doping elements. Doping is still one of the most effective methods of optimizing electronic transport performance, such as carrier concentration, mobility, and effective mass. The most effective doping elements are Sb and Bi. Much attention has been paid to the influence of element type and doping content. Different substitution sites will also greatly affect the electronic transport parameters. In this work, the defect formation energy value of Mg₂Si_0.375Sn_0.625 alloy for substituting Sb atoms and Bi atoms for Sn sties and Si sites, respectively, are calculated by first-principles calculations. The influence on electronic transport parameters is systematically analyzed by combining the calculated results of band structures and density of states. Corresponding component Sb and Bi atoms doped Mg₂Si_0.375Sn_0.625 alloys are prepared by rapid solidification method, and microstructures, Seebeck coefficients, and electrical conductivities of the alloys are measured. Combined with the predicted results by solving the Boltzmann transport equation, electronic transport performances are compared and analyzed. The results indicate that both Sn and Si sites are equally susceptible to Sb and Bi doping, but the Si sites are preferentially substituted due to their lower ∆E_f values. Doped Bi atoms provide a higher electron concentration, and Sb atoms offer higher carrier effective mass. Thus, the maximum σ value of the Mg₂Si_0.375Sn_0.615Bi_0.01 alloy is 1620 S/cm. The maximum S value of the Mg₂Si_0.365Sn_0.625Sb_0.01 alloy is –228 μV/K. Correspondingly, the highest PF value for this alloy is 4.49 mW/(m·K) at T = 800 K because of the dominant role of S values. Although its power factor is slightly lower, the Mg₂Si_0.375Sn_0.615Sb_0.01 alloy is expected to exhibit lower lattice thermal conductivity due to the lattice shrinkage caused by substituting Sb sites for Sn sites. The optimal doping concentration of the Bi-doped alloy is lower than that of the Sb-doped alloy. These results are expected to provide a significant reference for optimizing the experimental performance of Mg₂(Si, Sn)-based alloys.

Keywords:

Authors and contacts

School of Materials Engineering, Xi’an Aeronautical University, Xi’an 710077, China

Corresponding author: Li Xin, lixin005@xaau.edu.cn

Funds: Project supported by the Young Scientists Fund of the National Natural Science Foundation of China (Grant No. 51904219), the Natural Science Foundation of Shaanxi Province, China (Grant No. 2020JQ-906), and the Youth Innovation Team of Shaanxi Universities, China.

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References

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图 1 Mg₂(Si, Sn)晶体的晶胞、原胞和超晶胞结构示意图

Figure 1. Conventional cell, primitive cell and supercell of Mg₂(Si, Sn) crystal.

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图 2 Bi/Sb掺杂的Mg₁₉₂Si₃₆Sn₆₀晶体的电荷密度分布图

Figure 2. Electron density of Bi/Sb doped Mg₁₉₂Si₃₆Sn₆₀ alloys.

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图 3 未掺杂 Mg₂Si_0.375Sn_0.625合金单胞(a)和Sb/Bi原子分别取代Si/Sn位(b)—(e)的Mg₂Si_0.375Sn_0.625合金超晶胞的能带结构图

Figure 3. Band structures of undoped Mg₂Si_0.375Sn_0.625 conventional cell (a) and the supercells with Sb/Bi doped at different Si/Sn sites (b)–(e).

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图 4 不同掺杂条件下Mg₂Si_0.375Sn_0.625合金的DOS计算结果(a)和各成分合金中不同元素对DOS的贡献(b)—(f)

Figure 4. Calculated results of total DOS (a) and the weighting of elements in total DOS (b)–(f) for the Mg₂Si_0.375Sn_0.625 alloys under different doping conditions.

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图 5 快速凝固Mg₂Si_0.375Sn_0.625合金微观组织图(a)以及Mg, Si和Sn元素分布的面扫描结果(b)—(d)

Figure 5. Microstructure of rapid solidified Mg₂Si_0.375Sn_0.625 crystal (a) and the elements mapping images of Mg, Si, and Sn (b)–(d).

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图 6 不同掺杂条件下快速凝固Mg₂Si_0.375Sn_0.625合金的粉末XRD图(a)和(111), (220)衍射峰的局部放大图(b)

Figure 6. Power XRD patterns of the rapid solidified Mg₂Si_0.375Sn_0.625 crystals under different doping conditions (a) and partial enlarged peaks of (111) and (220) (b).

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图 7 不同掺杂条件下Mg₂Si_0.375Sn_0.625合金Seebeck系数(a)和电导率(b)随温度的变化曲线; T = 800 K时Seebeck系数随载流子浓度的变化曲线(c)和框选部分的局部放大图(d)

Figure 7. Temperature dependence of Seebeck coefficient (a) and electrical conductivity (b) of Mg₂Si_0.375Sn_0.625 crystals under different doping conditions. Calculated Seebeck coefficient as a function of carrier concentration (c) and magnified view (d) of the outlined area at T = 800 K.

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图 8 不同s掺杂条件下Mg₂Si_0.375Sn_0.625合金功率因子(a)、热导率(b)和ZT值(c)随温度的变化曲线

Figure 8. Temperature dependence of power factor (a), thermal conductivity (b), and ZT (c) of Mg₂Si_0.375Sn_0.625 crystals under different doping conditions.

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表 1 Bi/Sb掺杂Mg₁₉₂Si₃₆Sn₆₀晶体晶格常数、键长度和Mulliken布居数的计算结果

Table 1. Calculated results of lattice constant, bond length and Mulliken population for Bi/Sb doped Mg₁₉₂Si₃₆Sn₆₀ crystals.

超晶胞结构	晶格常数/Å	键类型	Mulliken 布居数	键长度/Å	形成能/eV
Mg₁₉₂Si₃₆Sn₆₀	18.436	Mg—Sn	0.26	2.846	—
Mg₁₉₂Si₃₆Sn₆₀	18.436	Mg—Si	0.19	2.748	—
Mg₁₉₂Si₃₆Sn₅₉Sb	18.422	Mg—Sb	0.10	2.896	–1.102
		Mg—Sn	0.33	2.814
		Mg—Si	0.22	2.708
Mg₁₉₂Si₃₆Sn₅₉Bi	18.442	Mg—Bi	0.22	2.963	–0.674
		Mg—Sn	0.27	2.849
		Mg—Si	0.20	2.763
Mg₁₉₂Si₃₅Sn₆₀Sb	18.438	Mg—Sb	0.14	2.935	–1.337
		Mg—Sn	0.30	2.831
		Mg—Si	0.21	2.727
Mg₁₉Si₃₅Sn₆₀Bi	18.440	Mg—Bi	0.17	2.989	–0.945
		Mg—Sn	0.20	2.855
		Mg—Si	0.20	2.766

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表 2 不同掺杂条件下Mg₂Si_0.375Sn_0.625合金的理论成分和实验所得样品的EDS成分测试结果

Table 2. Nominal and measured results of elementary composition of Mg₂Si_0.375Sn_0.625 alloys under different doping conditions

理论成分	元素含量/%				实际成分
理论成分	Mg	Si	Sn	Sb/Bi	实际成分
Mg₂Si_0.375Sn_0.625	66.91	12.51	20.58	—	Mg_2.007Si_0.375Sn_0.618
Mg₂Si_0.375Sn_0.615Sb_0.01	66.82	12.43	20.36	0.39	Mg_2.004Si_0.373Sn_0.611Sb_0.012
Mg₂Si_0.375Sn_0.615Bi_0.01	66.88	12.41	20.30	0.41	Mg_2.006Si_0.372Sn_0.609Bi_0.013
Mg₂Si_0.365Sn_0.625Sb_0.01	66.93	12.01	20.74	0.32	Mg_2.008Si_0.360Sn_0.623Sb_0.009
Mg₂Si_0.365Sn_0.625Bi_0.01	66.77	12.07	20.71	0.45	Mg_2.003Si_0.362Sn_0.621Bi_0.014

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[1]	Bahrami A, Schierning G, Nielsch K 2020 Adv. Energy Mater. 10 1904159 Google Scholar
[2]	Mao J, Chen G, Ren Z F 2021 Nat. Mater. 20 454 Google Scholar
[3]	赵英浩, 张瑞, 张波萍, 尹阳, 王明军, 梁豆豆 2021 70 128401 Google Scholar Zhao Y H, Zhang R, Zhang B P, Yin Y, Wang M J, Liang D D 2021 Acta Phys. Sin. 70 128401 Google Scholar
[4]	程立东, 刘瑞恒, 史迅 2018 热电材料与器件 (北京: 科学出版社) 第8—13页 Cheng L D, Liu R H, Shi X 2018 Thermoelectric Materials and Devices (Beijing: Science Press) pp8–13 (in Chinese)
[5]	范人杰, 江先燕, 陶奇睿, 梅期才, 唐颖菲, 陈志权, 苏贤礼, 唐新峰 2021 70 137102 Google Scholar Fan R J, Jiang X Y, Tao Q R, Mei Q C, Tang Y F, Chen Z Q, Su X L, Tang X F 2021 Acta Phys. Sin. 70 137102 Google Scholar
[6]	Chen L C, Chen P Q, Li W J, Zhang Q, Struzhkin V V, Goncharov A F, Ren Z F, Chen X J 2019 Nat. Mater. 18 1321 Google Scholar
[7]	李彩云, 何文科, 王东洋, 张潇, 赵立东 2021 70 208401 Google Scholar Li C Y, He W K, Wang D Y, Zhang X, Zhao L D 2021 Acta Phys. Sin. 70 208401 Google Scholar
[8]	黄青松, 段波, 陈刚, 叶泽昌, 李江, 李国栋, 翟鹏程 2021 70 157401 Google Scholar Huang Q S, Duan B, Chen G, Ye Z C, Li J, Li G D, Zhai P C 2021 Acta Phys. Sin. 70 157401 Google Scholar
[9]	陈赟斐, 魏锋, 王赫, 赵未昀, 邓元 2021 70 207303 Google Scholar Chen Y F, Wei F, Wang H, Zhao W Y, Deng Y 2021 Acta Phys. Sin. 70 207303 Google Scholar
[10]	Kim M S, Lee W J, Cho K H, Ahn J P, Sung Y M 2016 ACS Nano 10 7197 Google Scholar
[11]	Zhao Y W, Liu Y, Ma H Y, Deng S P, Wang H Y, Xiong R, Huang S 2021 Ceram. Int. 47 28268 Google Scholar
[12]	Cahana M, Gelbstein Y 2020 Intermetallics 120 106767 Google Scholar
[13]	Sankhla A, Kamila H, Kelm K, Mueller E, de Boor J 2020 Acta Mater. 199 85 Google Scholar
[14]	Gao P, Lu X, Berkun I, Schmidt R D, Case E D, Hogan T P 2014 Appl. Phys. Lett. 105 202104 Google Scholar
[15]	Mao J, Kim H S, Shuai J, Liu Z, He R, Saparamadu U, Tian F, Liu W, Ren Z F 2016 Acta Mater. 103 633 Google Scholar
[16]	Tan X J, Liu W, Shi H J, Tang X F, Uher C 2012 Phys. Rev. B 85 205212 Google Scholar
[17]	Li X, Li S M, Feng S K, Zhong H 2018 J. Electron. Mater. 47 1022 Google Scholar
[18]	Li X, Li S M, Yang B, Feng S K, Zhong H 2018 J. Mater. Sci. Mater. Electron. 29 6245 Google Scholar
[19]	Li X, Li S M, Feng S K, Zhong H 2018 J. Alloy Compd. 739 705 Google Scholar
[20]	Fan W H, Chen S P, Zeng B, Zhang Q, Meng Q S, Wang W X, Munir Z A 2017 ACS Appl. Mater. Inter 34 28635 Google Scholar
[21]	Jiang G Y, He J, Zhu T J, Fu C G, Liu X H, Hu L P, Zhao X B 2014 Adv. Func. Mate. 24 1 Google Scholar
[22]	Liu W, Tang X F, Li H, Sharp J, Zhou X Y, Uher C 2011 Chem. Mate. 23 5256 Google Scholar
[23]	Du Z L, Zhu T J, Zhao X B 2012 Mater. Lett. 66 76 Google Scholar
[24]	Khan A U, Vlachos N, Kyratsi T 2013 Scripta Mater. 69 606 Google Scholar
[25]	Howlader S, Gupta S, Vasudevan R, Banerjee M K, Sachdev K 2020 Mater. Today Proc. 30 100 Google Scholar
[26]	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
[27]	Imasato K, Kang S D, Ohno S, Snyder G J 2018 Mater. Horiz. 5 59 Google Scholar
[28]	Mao J, Wu Y X, Song S W, Shuai J, Liu Z H, Pei Y Z, Ren Z F 2017 Mater. Today Phys. 3 1 Google Scholar
[29]	Liu Y, Hu W C, Li D J, Zeng X Q, Xu C S 2013 Phys. Scripta 88 45302 Google Scholar
[30]	Feng S K, Li S M, Fu H Z 2014 Comp. Mater. Sci. 82 45 Google Scholar
[31]	Vanderbilt D 1990 Phys. Rev. B Condens. Matter. 41 7892 Google Scholar
[32]	Scheidemantel T J, Ambrosch-Draxl C, Thonhauser T, Badding J V, Sofo J O 2003 Phys. Rev. B 68 125210 Google Scholar
[33]	Madsen G K H, Singh D J 2006 Comp. Phys. Commun. 175 67 Google Scholar
[34]	Chou T L, Mustonen O, Tripathi T S, Karppinen M 2015 J. Phys. Condens. Matter. 28 35802 Google Scholar
[35]	Chong X Y, Guan P W, Wang Y, Shang S L, Palma J P S, Drymiotis F, Ravi V A, Star K E, Fleurial J, Liu Z K 2018 ACS Appl. Energy Mater. 1 6600 Google Scholar
[36]	Snyder G J, Toberer E S 2008 Nature Mater. 7 105 Google Scholar
[37]	Zhang Q, Zheng Y, Su X L, Yin K, Tang X F, Uher C 2015 Scripta Mater. 96 1 Google Scholar
[38]	Liu W, Zhang Q, Yin K, Chi H, Zhou X Y, Tang X F, Uher C 2013 J. Solid State Chem. 203 333 Google Scholar

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Effect of Sb/Bi atom substitution site on electronic transport properties of Mg₂Si_0.375Sn_0.625 alloy

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Corresponding author: Li Xin, lixin005@xaau.edu.cn

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