Bi和Ag掺杂对SnTe热电性能的影响

摘要/Abstract

摘要： SnTe的晶体结构和能带结构与中温区性能最好的热电材料PbTe相似,因此作为PbTe的替代品被广泛研究。减小SnTe的轻重价带能量差和扩大带隙是优化SnTe热电性能的有效手段。本文通过Bi和Ag共同掺杂SnTe,使轻重价带能量差有效减小,带隙明显增大,获得了电运输性质提高的Sn_1-2xBi_xAg_xTe(x=0,0.01,0.02,0.03,0.04)样品。掺杂量x=0.03和0.04的Sn_1-2xBi_xAg_xTe样品相较于未掺杂的SnTe功率因数均有明显提升,其中,Sn_0.94Bi_0.03Ag_0.03Te样品的最大功率因子为15.34 μW·cm^-1·K^-2,与未掺杂的SnTe相比,提升了12.9%。Sn_0.92Bi_0.04Ag_0.04Te样品的最大功率因子为14.53 μW·cm^-1·K^-2。同时,Bi和Ag共掺降低了SnTe的热导率,本研究得到Sn_0.92Bi_0.04Ag_0.04Te样品的总热导率明显低于未掺杂的SnTe,并且所有样品热导率都随温度升高而逐渐降低。在823 K时,Sn_0.92Bi_0.04Ag_0.04Te样品的总热导率降低为3.073 W·m^-1·K^-1,其ZT值提升到了0.387。可见,对于提高SnTe热电性能,Bi和Ag共掺是一种有效策略。

关键词: 热电材料, SnTe, 热电性能, 能带工程, 第一性原理, 掺杂

Abstract: SnTe has been widely studied as an alternative to PbTe because of its similar crystal structure and band structure to PbTe, the thermoelectric material with the best performance in the middle temperature region. Reducing the energy difference between heavy and valence bands and enlarging the band gap of SnTe are effective means to optimize the thermoelectric performance of SnTe. In this paper, by co-doping SnTe with Bi and Ag, the energy difference between heavy and valence bands is effectively reduced, the band gap is obviously increased, and the Sn_1-2xBi_xAg_xTe(x=0,0.01,0.02,0.03,0.04) samples with improved electric transport properties are obtained. Compared with undoped SnTe, the power factor of Sn_1-2xBi_xAg_xTe samples doped x=0.03 and 0.04 is significantly improved, and the maximum power factor of Sn_0.94Bi_0.03Ag_0.03Te samples is 15.34 μW·cm^-1·K^-2, which is 12.9% higher than undoped SnTe. The maximum power factor of Sn_0.92Bi_0.04Ag_0.04Te sample is 14.53 μW·cm^-1·K^-2. At the same time, Bi and Ag doping decreased the thermal conductivity of SnTe. In this study, the total thermal conductivity of Sn_0.92Bi_0.04Ag_0.04Te samples is significantly lower than that of undoped SnTe, and the thermal conductivity of all samples gradually decreases with the increase of temperature. At 823 K, the total thermal conductivity of Sn_0.92Bi_0.04Ag_0.04Te sample decreases to 3.073 W·m^-1·K^-1, and its ZT value increases to 0.387. It can be seen that the co-doping of Bi and Ag is an effective strategy to improve the thermoelectric performance of SnTe.

Key words: thermoelectric material, SnTe, thermoelectric property, energy band engineering, first-principle, doping

中图分类号:

O469

高磊, 杨欣月, 李文浩, 王家宁, 刘瑞秀, 郑树启. Bi和Ag掺杂对SnTe热电性能的影响[J]. 人工晶体学报, 2024, 53(3): 526-533.

GAO Lei, YANG Xinyue, LI Wenhao, WANG Jianing, LIU Ruixiu, ZHENG Shuqi. Effect of Bi and Ag Doping on the Thermoelectric Property of SnTe[J]. JOURNAL OF SYNTHETIC CRYSTALS, 2024, 53(3): 526-533.

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