Thermoelectric properties of orthorhombic silicon allotrope Si (oP32) from first-principles calculations

doi:10.1088/1674-1056/aba2e1

中国物理B ›› 2020, Vol. 29 ›› Issue (11): 118401-.doi: 10.1088/1674-1056/aba2e1

Pei Zhang(张培)¹, Tao Ouyang(欧阳滔)¹^,†(), Chao Tang(唐超)¹, Chao-Yu He(何朝宇)¹, Jin Li(李金)¹, Chun-Xiao Zhang(张春小)¹, Jian-Xin Zhong(钟建新)¹^,^‡()

收稿日期:2020-05-05 修回日期:2020-06-29 接受日期:2020-07-06 出版日期:2020-11-05 发布日期:2020-11-03

Thermoelectric properties of orthorhombic silicon allotrope Si (oP32) from first-principles calculations

Pei Zhang(张培), Tao Ouyang(欧阳滔)^†, Chao Tang(唐超), Chao-Yu He(何朝宇), Jin Li(李金), Chun-Xiao Zhang(张春小), and Jian-Xin Zhong(钟建新)^‡

Hunan Key Laboratory for Micro-Nano Energy Materials & Device and School of Physics and Optoelectronics, Xiangtan University, Xiangtan 411105, China

Received:2020-05-05 Revised:2020-06-29 Accepted:2020-07-06 Online:2020-11-05 Published:2020-11-03
Contact: ^†Corresponding author. E-mail: ouyangtao@xtu.edu.cn ^‡Corresponding author. E-mail: jxzhong@xtu.edu.cn
Supported by:
the Program for Changjiang Scholars and Innovative Research Team in University, China (Grant No. IRT13093), the National Natural Science Foundation of China (Grant Nos. 11304262 and 11404275), the Scientific Research Fund of Hunan Provincial Education Department, China (Grant Nos. 17B252, 17K086, and 16K084), the Natural Science Foundation of Hunan Province, China (Grant No. 2016JJ3118), and the Xiangtan University Innovation Foundation for Postgraduate, Hunan Province, China (Grant No. XDCX2020B095).

摘要/Abstract

Abstract:

The diamond-like cubic silicon (d-Si) is widely used in modern electronics and solar cell industries. However, it is not an optimal candidate for thermoelectric application due to its high lattice thermal conductivity. Si (oP32) is a recently predicted orthorhombic silicon allotrope, whose total energy is close to that of d-Si. Using first-principles calculations and Boltzmann transport theory, we systematically investigate the thermoelectric properties of Si (oP32). The lower phonon thermal conductivity and higher power factor are obtained in Si (oP32) than those in diamond silicon. The low phonon thermal conductivity (33.77 W/mK at 300 K) is mainly due to the reduction of the phonon group velocity and enhancement of phonon–phonon scattering (including scattering phase space and strength). Meanwhile, the results also show that the thermoelectric performance along the zz lattice direction is better than that along the xx and yy lattice directions, and the figure of merit (700 K) along the zz lattice direction could approach to 2.45 and 1.75 for p-type and n-type Si (oP32), respectively. The values are much higher than those of d-Si (about 0.06)) and Si₂₄ (0.6), indicating that the Si (oP32) is a promising candidate for thermoelectric applications. Our theoretical studies shed light on the thermoelectric properties of Si (oP32) and could stimulate further experimental studies.

Key words: thermoelectric, Si (oP32), lattice thermal conductivity, first-principles

Pei Zhang(张培), Tao Ouyang(欧阳滔), Chao Tang(唐超), Chao-Yu He(何朝宇), Jin Li(李金), Chun-Xiao Zhang(张春小), Jian-Xin Zhong(钟建新). [J]. 中国物理B, 2020, 29(11): 118401-.

Pei Zhang(张培), Tao Ouyang(欧阳滔), Chao Tang(唐超), Chao-Yu He(何朝宇), Jin Li(李金), Chun-Xiao Zhang(张春小), and Jian-Xin Zhong(钟建新). Thermoelectric properties of orthorhombic silicon allotrope Si (oP32) from first-principles calculations[J]. Chin. Phys. B, 2020, 29(11): 118401-.

图/表 7

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Carrier type	E_l/eV	C_3D/(eV/A³)	m*/m_e	μ/cm²⋅V^–1⋅s⁻¹	τ/10^–13 s
Electron (xx)	–8.54	0.876	0.836	327.06	1.56
Hole (xx)	–5.65	0.876	2.685	40.41	0.617
Electron (yy)	–10.30	0.930	0.221	6643.20	8.35
Hole (yy)	–8.69	0.930	0.660	605.53	2.23
Electron (zz)	–6.23	1.066	0.437	3785.53	9.40
Hole (zz)	–17.21	1.066	0.139	8693.76	6.87

Thermoelectric properties of orthorhombic silicon allotrope Si (oP32) from first-principles calculations

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