First-Principles Study of Thermoelectric Transport Properties of β-Antimonene

doi:10.19596/j.cnki.1001-246x.7640

Abstract

Abstract: First-principles and semiclassical Boltzmann transport formalism are employed to investigate thermoelectric properties of β-antimonene. We obtain phonon dispersion, phonon group velocity, phonon relaxation time, lattice thermal conductivity and Seebeck coefficient, electrical conductivity and electron thermal conductivity as functions of chemical potential of β-antimonene. It indicates that longitudinal acoustic (LA), transverse acoustic (TA), and z-direction acoustic (ZA) branches of β-antimonene are linear near Γ point due to its buckling structure. Acoustic phonon contribution to whole lattice thermal conductivity is as high as 96.68%, and optical phonon accounts for 3.32% only. A large a-o gap leads to LA be dominant in group velocity and relaxation time, and thus increasing LA phonon contribution to whole thermal conductivity. In addition, merit ZT increases with temperature, and reaching a maximum of 0.275 at 700 K near Fermi level.

Key words: antimonene, first-principles, thermoelectric material, Boltzmann transport equation

CLC Number:

O471.3

WANG Wenhua, ZHAO Guojun, WANG Shudong. First-Principles Study of Thermoelectric Transport Properties of β-Antimonene[J]. CHINESE JOURNAL OF COMPUTATIONAL PHYSICS, 2018, 35(3): 365-372.

References

[1] MIN X M, CAI K F, NAN C W. Study on structuers and thermoelectric properties of boron carbide, phosphide and arsenide[J]. Chinese J Comput Phys,1998, 15(4):446-450.
[2] 陈晓彬, 段文晖. 低维纳米材料量子热输运与自旋热电性质——非平衡格林函数方法的应用[J]. 物理学报, 2015, 64:186302.
[3] ZHAO L D, LO S H, ZHANG Y S, et al. Ultralow thermal conductivity and high thermoelectric figure of merit in SnSe crystals[J]. Nature, 2014, 508:373-377.
[4] HEREMANS J P, DRESSELHAUS M S, BELL L E, et al. When thermoelectrics reached the nanoscale?[J]. Nature Nanotechnol, 2013, 8:471-473.
[5] 薛丽, 任一鸣. CuGaTe₂和CuInTe₂的电子和热电性质的第一性原理研究[J]. 物理学报, 2016, 65:156301.
[6] 徐国栋, 陈哲, 严有为, 等. 高优值系数热电材料研究[J]. 材料导报, 2010, 24:60-64.
[7] ZOU J H, YE Z Q, CAO B Y, et al. Effects of potential models on thermal properties of graphene in molecular dynamics simulations[J]. Chinese J Comput Phys,2017, 34(2):221-228.
[8] 姚海峰, 谢月娥, 欧阳滔, et al. 嵌入线型缺陷的石墨纳米带的热输运性质[J]. 物理学报, 2013, 62:068102.
[9] 鲍志刚, 陈元平, 欧阳滔, et al. L型石墨纳米结的热输运[J]. 物理学报, 2011, 60:028103.
[10] LIU C C, JIANG H, YAO Y. Low-energy effective Hamiltonian involving spin-orbit coupling in silicene and two-dimensional germanium and tin[J]. Phys Rev B, 2011, 84:195430.
[11] MATUSALEM F, MARQUES M, TELES L K, et al. Stability and electronic structure of two-dimensional allotropes of group-IV materials[J]. Phys Rev B, 2015, 92:045136.
[12] PENG B, ZHANG H, SHAO H Z, et al. Low lattice thermal conductivity of stanene[J]. Sci Rep, 2016, 6:20225.
[13] ZHANG J, LIU H J, CHENG L, et al. Phosphorene nanoribbon as a promising candidate for thermoelectric applications[J]. Sci Rep, 2014, 4:6452.
[14] AKTVRK O, ÖZÇELIK V O, CIRACI S. Single-layer crystalline phases of antimony:Antimonenes[J]. Phys Rev B, 2015, 91:235446.
[15] ZHANG S L, XIE M Q, LI F Y, et al. Semiconduction group 15 monolayers:A broad range of band gaps and high carrier mobilities[J]. Angew Chem Int Ed, 2016,55:1666-1669.
[16] ARES P, AGUILAR-GALINDO F, RODRIGUEZ-SAN-MIGUEL D, et al. Mechanical isolation of highly stable antimonene under ambient conditions[J]. Adv Mater, 2016, 28:6332-6336.
[17] KRESSE G, HAFNER J. Ab initio molecular dynamics for liquid metals[J]. Phys Rev B, 1993, 47:558-561.
[18] KRESSE G, HAFNER J. Ab initio molecular-dynamics simulation of the liquid-metal-amorphous-semiconductor transition in germanium[J]. Rev B, 1994, 49:14251-14269.
[19] MADSEN G K H, SINGH D J. BoltzTraP:A code for calculating band-structure dependent quantities[J]. Comput Phys Commun, 2006, 175:67-71.
[20] PERDEW J P, KIERON Burke, ERNZERHOF M. Generalized gradient approximation made simple[J]. Phys Rev Lett, 1996, 77:3865-3868.
[21] BARDEEN J, SHOCKLEY W. Deformation potentials and mobilities in non-polar crystals[J]. Phys Rev, 1950, 80:72-80.
[22] LI Y F, ZHOU Z, ZHANG S B, et al. MoS₂ nanoribbons:High stability and unusual electronic and magnetic properties[J]. J Am Chem Soc, 2008, 130:16739-16744.
[23] LINDSAY L, LI W, CARRETE J, et al. Phonon thermal transport in strained and unstrained graphene from first principles[J]. Phys Rev B, 2014, 89:155426.
[24] PENG B, ZHANG H, SHAO H Z,et al. Phonon transport properties of two-dimensional group-IV materials from ab initio calculations[J]. Phys Rev B, 2016, 94:245420.
[25] KIM J Y,GROSSMAN J C.High-efficiency thermoelectrics with functionalized graphene[J].Nano Lett, 2015, 15:2830-2835.
[26] YANG K,CAHANGIROV S, CANTARERO A, et al. Thermoelectric properties of atomically thin silicene and germanene nanostructures[J]. Phys Rev B, 2014, 89:125403.
[27] JAIN A, MCGAUGHEY A J H. Thermal conductivity of compound semiconductors:Interplay of mass density and acoustic-optical phonon frequency gap[J]. J Appl Phys, 2014, 116:073503.
[28] LINDSAY L, BROIDO D A, REINECKE T L. First-principles determination of ultrahigh thermal conductivity of boron arsenide:A competitor for diamond?[J]. Phys Rev Lett, 2013, 111:025901.
[29] WANG S D, WANG W H, ZHAO G J. Thermal transport properties of antimonene:An ab initio study[J]. Phys Chem Chem Phys, 2016, 18:31217-31222.
[30] KUDO A, YANAGI H, HOOSONO H, et al. SrCu₂O₂:A p-type conductive oxide with wide band gap[J]. Appl Phys Lett, 1998, 73:220-222.
[31] GOLDSMID H S, SHARP J W. Estimation of the thermal band gap of a semiconductor from Seebeck measurements[J]. J Electron Mater, 1999, 28:869-872.
[32] FAN D D, LIU H J, CHENG L, et al. MoS₂ nanoribbons as promising thermoelectric materials[J]. Appl Phys Lett, 2014, 105:133113.
[33] BALOUT H, BOULET P, RECORD M-C. Thermoelectric properties of Mg₂Si thin films by computational approaches[J]. J Phys Chem C, 2014, 118:19635-19645.