Tunable anharmonicity versus high-performance thermoelectrics and permeation in multilayer (GaN)1-x(ZnO)x

doi:10.1088/1674-1056/ac5c38

中国物理B ›› 2022, Vol. 31 ›› Issue (7): 76301-076301.doi: 10.1088/1674-1056/ac5c38

Tunable anharmonicity versus high-performance thermoelectrics and permeation in multilayer (GaN)_1-x(ZnO)_x

Hanpu Liang(梁汉普) and Yifeng Duan(段益峰)^†

School of Materials and Physics, China University of Mining and Technology, Xuzhou 221116, China

收稿日期:2021-12-27 修回日期:2022-02-21 接受日期:2022-03-10 出版日期:2022-06-09 发布日期:2022-07-19
通讯作者: Yifeng Duan E-mail:yifeng@cumt.edu.cn
基金资助:
Project supported by the National Natural Science Foundation of China (Grant No. 11774416), the Fundamental Research Funds for the Central Universities (Grant Nos. 2017XKZD08 and 2015XKMS081), the Postgraduate Research & Practice Innovation Program of Jiangsu Province, China (Grant No. KYCX20 2039), and the Assistance Program for Future Outstanding Talents of China University of Mining and Technology (Grant No. 2020WLJCRCZL063).

Tunable anharmonicity versus high-performance thermoelectrics and permeation in multilayer (GaN)_1-x(ZnO)_x

Hanpu Liang(梁汉普) and Yifeng Duan(段益峰)^†

School of Materials and Physics, China University of Mining and Technology, Xuzhou 221116, China

Received:2021-12-27 Revised:2022-02-21 Accepted:2022-03-10 Online:2022-06-09 Published:2022-07-19
Contact: Yifeng Duan E-mail:yifeng@cumt.edu.cn
Supported by:
Project supported by the National Natural Science Foundation of China (Grant No. 11774416), the Fundamental Research Funds for the Central Universities (Grant Nos. 2017XKZD08 and 2015XKMS081), the Postgraduate Research & Practice Innovation Program of Jiangsu Province, China (Grant No. KYCX20 2039), and the Assistance Program for Future Outstanding Talents of China University of Mining and Technology (Grant No. 2020WLJCRCZL063).

摘要/Abstract

摘要： Nonisovalent (GaN)$_{1-x}$(ZnO)$_x$ alloys are more technologically promising than their binary counterparts because of the abruptly reduced band gap. Unfortunately, the lack of two-dimensional (2D) configurations as well as complete stoichiometries hinders to further explore the thermal transport, thermoelectrics, and adsorption/permeation. We identify that multilayer (GaN)$_{1-x}$(ZnO)$_x$ stabilize as wurtzite-like $Pm$-(GaN)$_3$(ZnO)$_1$, $Pmc2_1$-(GaN)$_1$(ZnO)$_1$, $P3m1$-(GaN)$_1$(ZnO)$_2$, and haeckelite $C2/m$-(GaN)$_1$(ZnO)$_3$ via structural searches. $P3m1$-(GaN)$_1$(ZnO)$_2$ shares the excellent thermoelectrics with the figure of merit $ZT$ as high as 3.08 at 900 K for the p-type doping due to the ultralow lattice thermal conductivity, which mainly arises from the strong anharmonicity by the interlayer asymmetrical charge distributions. The $p$-$d$ coupling is prohibited from the group theory in $C2/m$-(GaN)$_1$(ZnO)$_3$, which thereby results in the anomalous band structure versus ZnO composition. To unveil the adsorption/permeation of H$^+$, Na$^+$, and OH$^-$ ions in $AA$-stacking configurations, the potential wells and barriers are explored from the Coulomb interaction and the ionic size. Our work is helpful in experimental fabrication of novel optoelectronic and thermoelectric devices by 2D (GaN)$_{1-x}$(ZnO)$_x$ alloys.

关键词: thermal transport, anharmonicity, thermoelectricity, nonisovalent alloys

Abstract: Nonisovalent (GaN)$_{1-x}$(ZnO)$_x$ alloys are more technologically promising than their binary counterparts because of the abruptly reduced band gap. Unfortunately, the lack of two-dimensional (2D) configurations as well as complete stoichiometries hinders to further explore the thermal transport, thermoelectrics, and adsorption/permeation. We identify that multilayer (GaN)$_{1-x}$(ZnO)$_x$ stabilize as wurtzite-like $Pm$-(GaN)$_3$(ZnO)$_1$, $Pmc2_1$-(GaN)$_1$(ZnO)$_1$, $P3m1$-(GaN)$_1$(ZnO)$_2$, and haeckelite $C2/m$-(GaN)$_1$(ZnO)$_3$ via structural searches. $P3m1$-(GaN)$_1$(ZnO)$_2$ shares the excellent thermoelectrics with the figure of merit $ZT$ as high as 3.08 at 900 K for the p-type doping due to the ultralow lattice thermal conductivity, which mainly arises from the strong anharmonicity by the interlayer asymmetrical charge distributions. The $p$-$d$ coupling is prohibited from the group theory in $C2/m$-(GaN)$_1$(ZnO)$_3$, which thereby results in the anomalous band structure versus ZnO composition. To unveil the adsorption/permeation of H$^+$, Na$^+$, and OH$^-$ ions in $AA$-stacking configurations, the potential wells and barriers are explored from the Coulomb interaction and the ionic size. Our work is helpful in experimental fabrication of novel optoelectronic and thermoelectric devices by 2D (GaN)$_{1-x}$(ZnO)$_x$ alloys.

Key words: thermal transport, anharmonicity, thermoelectricity, nonisovalent alloys

中图分类号: (Phonons in crystal lattices)

63.20.-e

73.50.Lw (Thermoelectric effects) 61.46.Hk (Nanocrystals) 73.20.At (Surface states, band structure, electron density of states)

Hanpu Liang(梁汉普) and Yifeng Duan(段益峰). Tunable anharmonicity versus high-performance thermoelectrics and permeation in multilayer (GaN)_1-x(ZnO)_x[J]. 中国物理B, 2022, 31(7): 76301-076301.

Hanpu Liang(梁汉普) and Yifeng Duan(段益峰). Tunable anharmonicity versus high-performance thermoelectrics and permeation in multilayer (GaN)_1-x(ZnO)_x[J]. Chin. Phys. B, 2022, 31(7): 76301-076301.

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Tunable anharmonicity versus high-performance thermoelectrics and permeation in multilayer (GaN)_1-x(ZnO)_x

Tunable anharmonicity versus high-performance thermoelectrics and permeation in multilayer (GaN)_1-x(ZnO)_x

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