Research of thermoelectric properties of a novel Janus single-layer material XTeSe(X=Zr/Hf)

Abstract

Abstract: Combined with Density functional theory and Boltzmann transport equation, the thermal transport, thermoelectric properties of ZrTeSe and HfTeSe of novel Janus single-layer materials were studied by first-principles. The results showed that the lattice thermal conductivities of monolayer ZrTeSe and HfTeSe at 300 K are0.004, 1.71 W/(m·K), respectively, and both decrease with the increasing temperature. From the contribution of each phonon branch to the total thermal conductivity, the longitudinal acoustic (LA) branch plays an important role in the thermal conductivity. The strong scatterings between their respective acoustic-optical branches lead to their lower lattice thermal conductivities. The ZT values of monolayer ZrTeSe and HfTeSe doped with two kinds of carriers (p-type and n-type) show peak values at 300 K. Specifically, the highest ZT values under p-type doping reach 1.82 for ZrTeSe and 1.22 for HfTeSe, while under n-type doping, the highest ZT values are 0.82 and 0.90, respectively.

Key words: Janus single-layer material, first-principles, thermal transport properties, thermoelectric figure of merit

CLC Number:

TB32

LIU Yuan-chao, GUAN Bin, LI Zi-shuo, LI Duan, ZHONG Jian-bin. Research of thermoelectric properties of a novel Janus single-layer material XTeSe(X=Zr/Hf)[J]. Journal of Lanzhou University of Technology, 2025, 51(4): 22-32.

References

[1] MINNICH A J,DRESSELHAUS M S,REN Z F,et al.Bulk nanostructured thermoelectric materials:current research and future prospects[J].Energy & Environmental Science,2009,2(5):466-479.
[2] GONCALVES A P,GODART C.New promising bulk thermoelectrics:intermetallics,pnictides and chalcogenides[J].The European Physical Journal B,2014,87:42.
[3] GUO D,LI C,LI K,et al.The strain-induced excellent thermoelectric performance of PbTe[J].Physica E:Low-dimensional Systems and Nanostructures,2021,130:114685.
[4] GUO D,HU C,XI Y,et al.Strain effects to optimize thermoelectric properties of doped Bi₂O₂Se via Tran-Blaha modified Becke-Johnson density functional theory[J].The Journal of Physical Chemistry C,2013,117(41):21597-21602.
[5] LU X,MORELLI D T,XIA Y,et al.Increasing the thermoelectric figure of merit of tetrahedrites by co-doping with nickel and zinc[J].Chemistry of Materials,2015,27(2):408-413.
[6] FU L,YIN M,WU D,et al.Large enhancement of thermoelectric properties in n-type PbTe via dual-site point defects[J].Energy & Environmental Science,2017,10(9):2030-2040.
[7] ZHANG J,SONG L,MADSEN G K H,et al.Designing high-performance layered thermoelectric materials through orbital engineering[J].Nature Communications,2016,7(1):10892.
[8] SUN Y L,ABLIMIT A,ZHAI H F,et al.Design and synthesis of a new layered thermoelectric material LaPbBiS₃O[J].Inorganic Chemistry,2014,53(20):11125-11129.
[9] ZHANG G,KIRK B,JAUREGUI L A,et al.Rational synthesis of ultrathin n-type Bi₂Te₃ nanowires with enhanced thermoelectric properties[J].Nano Letters,2012,12(1):56-60.
[10] WANG Q H,KALANTAR-ZADEH K,KIS A,et al.Electronics and optoelectronics of two-dimensional transition metal dichalcogenides[J].Nature Nanotechnology,2012,7(11):699-712.
[11] THAKUR D,PORWAL C,CHUHAN V S,et al.2D transition metal dichalcogenides:synthesis methods and their pivotal role in photo,piezo,and photo-piezocatalytic processes[J].Separation and Purification Technology,2024,337:126462.
[12] HESS P.Predictive modeling of intrinsic strengths for several groups of chemically related monolayers by a reference model[J].Physical Chemistry Chemical Physics,2018,20(11):7604-7611.
[13] HIPPALGAONKAR K,WANG Y,YE Y,et al.High thermoelectric power factor in two-dimensional crystals of MoS₂[J].Physical Review B,2017,95(11):115407.
[14] GUO S D.Phonon transport in Janus monolayer MoSSe:a first-principles study[J].Physical Chemistry Chemical Physics,2018,20(10):7236-7242.
[15] TRIVEDI D B,TURGUT G,QIN Y,et al.Room-temperature synthesis of 2D Janus crystals and their heterostructures[J].Advanced Materials,2020,32(50):2006320.
[16] LU A Y,ZHU H,XIAO J,et al.Janus monolayers of transition metal dichalcogenides[J].NatureNanotechnology,2017,12(8):744.
[17] NGUYEN H T T,TUAN V V,NGUYEN C V,et al.Electronic and optical properties of a Janus SnSSe monolayer:effects of strain and electric field[J].Physical Chemistry Chemical Physics,2020,22(20):11637-11643.
[18] ZHOU J,MENG L,HE J,et al.Band structures transformation in two-faced Janus monolayer SnXY (X,Y=O,S,Se,and Te)[J].Journal of Electronic Materials,2021,50(4):2504.
[19] KRESSE G,HAFNER J.Ab initio molecular dynamics for liquid metals[J].Physical Review B,1993,47(1):558.
[20] KRESSE G,FURTHMÜLLER J.Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set[J].Physical Review B,1996,54(16):11169.
[21] BLÖCHL P E,JEPSEN O,ANDERSEN O K.Improved tetrahedron method for Brillouin-zone integrations[J].Physical Review B,1994,49(23):16223.
[22] PERDEW J P,BURKE K,ERNZRRHOF M.GeneraliZrd gradient approximation made simple[J].Physical Review Letters,1996,77(18):3865.
[23] BARONI S,DE GIRONCOLI S,DAL CORSO A,et al.Phonons and related crystal properties from density-functional perturbation theory[J].Reviews of Modern Physics,2001,73(2):515.
[24] LI W,CARRETE J,KATCHO N A,et al.ShengBTE:a solver of the Boltzmann transport equation for phonons[J].Computer Physics Communications,2014,185(6):1747.
[25] MADSEN G K H,SINGH D J.BoltzTraP:a code for calculating band-structure dependent quantities[J].Computer Physics Communications,2006,175(1):67.
[26] PENG B,ZHANG H,SHAO H,et al.Towards intrinsic phonon transport in single-layer MoS₂[J].Annalen der Physik,2016,528(6):504.
[27] HONG Y,ZHANG J,ZRNG X C.Thermal conductivity of monolayer MoSe₂ and MoS₂[J].The Journal of Physical Chemistry C,2016,120(45):26067.
[28] OUYANG B,CHEN S,JING Y,et al.Enhanced thermoelectric performance of two dimensional MS₂ (M=Mo,W) through phase engineering[J].Journal of Materiomics,2018,4(4):329.
[29] LINDROTH D O,ERHART P.Thermal transport in van der Waals solids from first-principles calculations[J].Physical Review B,2016,94(11):115205.
[30] SHAFIQUE A,SAMAD A,SHIN Y H.Ultra low lattice thermal conductivity and high carrier mobility of monolayer SnS₂ and SnSe₂:a first principles study[J].Physical Chemistry Chemical Physics,2017,19(31):20677.
[31] 关斌,刘远超,张厚梁,等.基于第一性原理的单层WS₂热输运特性研究[J].人工晶体学报,2023,52(2):289.
[32] WU X,VARSHNEY V,LEE J,et al.Hydrogenation of penta-graphene leads to unexpected large improvement in thermal conductivity[J].Nano Letters,2016,16(6):3925.
[33] CARRETE J,MINGO N,CURTAROLO S.Low thermal conductivity and triaxial phononic anisotropy of SnSe[J].Applied Physics Letters,2014,105(10):101907.
[34] SCHELLING P K,PHILLPOT S R,KEBLINSKI P.Comparison of atomic-level simulation methods for computing thermal conductivity[J].Physical Review B,2002,65(14):144306.
[35] QIN D,YAN P,DING G,et al.Monolayer PdSe₂:a promising two-dimensional thermoelectric material[J].Scientific Reports,2018,8(1):2764.
[36] LI G,DING G,GAO G.Thermoelectric properties of SnSe₂ monolayer[J].Journal of Physics:Condensed Matter,2016,29(1):015001.
[37] JIN Z,LIAO Q,FANG H,et al.A revisit to high thermoelectric performance of single-layer MoS₂[J].Scientific Reports,2015,5(1):18342.
[38] QIU L,LI Y M,ZHENG X H,et al.Thermal-conductivity studies of macro-porous polymer-derived SiOC ceramics[J].International Journal of Thermophysics,2014,35:76.
[39] 沈学霖,朱光明,杨鹏飞.航空航天用隔热材料的研究进展[J].高分子材料科学与工程,2016,32(10):164.