空位有序双钙钛矿A2BX6的弹性和热电性质的第一性原理研究

doi:10.3866/PKU.WHXB202303004

摘要/Abstract

摘要：

卤化物钙钛矿在热电应用中表现出了巨大的潜力。准确了解卤化物钙钛矿的热电传输性质对于进一步提高热电设备的应用效率至关重要。本研究采用了Perdew-Burke-Ernzerhof (PBE)和修正的Becke Johnson (mBJ)交换关联泛函探究了卤化物双钙钛矿Rb₂SnI₆、Rb₂PdI₆和Cs₂PtI₆的弹性和热电性质。通过对这些材料的力学稳定性、有效质量、塞贝克系数、功率因子和热电品质因数的研究，我们发现，这三种化合物都是力学稳定的，并且具有可塑性。这些化合物是窄带隙半导体，具有简并的带边结构，结合低的载流子有效质量使得它们具有热电应用潜力。Cs₂PtI₆在空穴掺杂在500 K温度下可以达到0.76 mV·K⁻¹的高塞贝克系数。由于高塞贝克系数和最大功率因子，Rb₂SnI₆、Rb₂PdI₆和Cs₂PtI₆在p型掺杂下具有高的热电品质因数，分别为0.91、0.96和0.98。总体而言，我们的研究为卤化物钙钛矿的热电性能提供了新的见解，为这些化合物的实验合成提供了有价值的参考。

关键词: 电子结构, 有效质量, Seebeck系数, 热电品质因数, 卤化物双钙钛矿

Abstract:

The increasing global demand for energy and the detrimental effects of using fossil fuels highlight the urgent need for alternative and sustainable energy sources. Metal halide perovskites have gained significant research attention over the last few years, primarily for solar energy storage, light emission, and thermoelectrics, due to their low cost and high efficiency. To understand the thermoelectric transport characteristics of halide perovskites and improve their practical applications, precise knowledge of their heat transport mechanism is necessary. In this study, we used density functional theory (DFT) and different exchange-correlation functionals, namely the Perdew-Burke-Ernzerhof (PBE) and modified Becke Johnson (mBJ) schemes, to screen three inorganic halide perovskites, Rb₂SnI₆, Rb₂PdI₆, and Cs₂PtI₆, in their pristine forms for thermoelectric energy conversion. Here, we report the mechanical stability, effective masses, Seebeck coefficient, power factor, and thermoelectric figure of merit. Both PBE and mBJ functionals successfully determined the most stable geometry and accurate electronic structure for each halide perovskite. Initially, we optimized the crystal structures of all three compounds using the PBE functional and obtained the corresponding lattice parameters. The optimized lattice constants are in good agreement with the experimental values. We are the first to calculate the elastic constants and other mechanical parameters, such as the elastic moduli, Poisson's ratio, Pugh index, elastic anisotropy, and Grüneisen parameter, to determine the elastic and mechanical stability of these compounds. All three compounds (Rb₂SnI₆, Rb₂PdI₆, and Cs₂PtI₆) are mechanically stable and ductile. The effective mass of the electrons at the conduction band minimum was smaller than that of the holes at the valence band maximum. Electronic band structure calculations showed that all three compounds are narrow band gap semiconductors (with band gaps ranging from 0.47 to 1.22 eV) with degenerate band extrema. The low effective masses and favorable band gap feature make them ideal for thermoelectric applications. Our study reveals a high Seebeck coefficient of 0.76 mV·K⁻¹ for Cs₂PtI₆ for hole doping at maximum temperature. Due to the high Seebeck coefficient and maximum power factor, we found high figure of merit (ZT) of 0.98 for Cs₂PtI₆, 0.96 for Rb₂PdI₆, and 0.97 for Rb₂SnI₆, upon p-type doping. With this study, we provide new insights into the thermoelectric performance of halide perovskites and can offer inspiration for the experimental synthesis of these compounds. Our results may also contribute to developing practical energy conversion and storage devices, which can significantly affect the renewable energy sector.

Key words: Electronic structure, Effective mass, Seebeck coefficient, Figure of merit, Double halide perovskites

Faizan Muhammad, 赵国琪, 张天旭, 王啸宇, 贺欣, 张立军. 空位有序双钙钛矿A₂BX₆的弹性和热电性质的第一性原理研究[J]. 物理化学学报, 2024, 40(1), 2303004. doi: 10.3866/PKU.WHXB202303004

Muhammad Faizan, Guoqi Zhao, Tianxu Zhang, Xiaoyu Wang, Xin He, Lijun Zhang. Elastic and Thermoelectric Properties of Vacancy Ordered Double Perovskites A₂BX₆: A DFT Study[J]. Acta Phys. -Chim. Sin. 2024, 40(1), 2303004. doi: 10.3866/PKU.WHXB202303004

链接本文: https://www.whxb.pku.edu.cn/CN/10.3866/PKU.WHXB202303004

https://www.whxb.pku.edu.cn/CN/Y2024/V40/I1/2303004

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Compound	a/Å	a(Exp.)/Å	V/Å³	E_g(PBE)	E_g(mBJ)	E_g(HSE)	E_g(Other Works)
Rb₂SnI₆	11.87	11.62 ⁶⁴	1493.78	0.12	0.84	1.10	1.02 ⁶⁷
Rb₂PdI₆	11.48	11.18 ⁶⁵	1351.18	0.0	0.47	0.56	–
Cs₂PtI₆	11.77	11.37 ⁶⁶	1457.65	0.651	1.22	1.32	1.34⁶⁷

Compounds	C₁₁	C₁₂	C₄₄	B	G_R	G_V	G_ave	Y	k = B/G	v	A	γ	V_l	V_t	V_a	T_D	T_melt
Rb₂SnI₆	26.72	8.36	7.07	14.48	7.78	7.91	7.85	19.94	1.84	0.27	0.77	1.60	2445.5	1371.8	1526.6	126.41	710.96
Rb₂PdI₆	37.07	8.09	5.86	17.75	7.70	9.31	8.50	22.00	2.08	0.29	0.40	1.73	2526.4	1366.1	1524.7	130.54	772.08
Cs₂PtI₆	46.05	5.50	5.78	19.01	8.10	11.58	9.84	25.18	1.93	0.27	0.28	1.65	2545.3	1408.4	1569.2	130.99	825.17

Compound	m_e	m_hh	m_lh1	m_lh2
Rb₂SnI₆	0.61 (0.39)	2.85 (2.37)	1.61 (1.18)	1.38 (1.03)
Rb₂PdI₆	0.45 (0.33)	1.70 (1.53)	0.97 (0.78)	0.83 (0.68)
Cs₂PtI₆	0.62 (0.46)	2.04 (1.78)	1.15 (0.91)	0.99 (0.79)

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空位有序双钙钛矿A₂BX₆的弹性和热电性质的第一性原理研究

Elastic and Thermoelectric Properties of Vacancy Ordered Double Perovskites A₂BX₆: A DFT Study

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