Strong anisotropy of thermal transport in the monolayer of a new puckered phase of PdSe

doi:10.1007/s11467-023-1354-7

Front. Phys.

2024, Vol. 19

Issue (3) : 33202 https://doi.org/10.1007/s11467-023-1354-7

RESEARCH ARTICLE

Strong anisotropy of thermal transport in the monolayer of a new puckered phase of PdSe

Zheng Shu, Huifang Xu, Hejin Yan, Yongqing Cai(

)

Joint Key Laboratory of the Ministry of Education, Institute of Applied Physics and Materials Engineering, University of Macau, Taipa, Macau 999078, China

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Abstract

We examine the electronic and transport properties of a new phase PdSe monolayer with a puckered structure calculated by first-principles and Boltzmann transport equation. The spin−orbit coupling is found to play a negligible effect on the electronic properties of PdSe monolayer. The lattice thermal conductivity of PdSe monolayer exhibits remarkable anisotropic characteristic due to anisotropic phonon group velocity along different directions and its intrinsic structure anisotropy. The compromised electronic mobility despite a relatively low thermal conduction results in a moderate ZT value but significantly anisotropic thermoelectric performance in single-layer PdSe. The present work suggests that the remarkable thermal transport anisotropy of PdSe monolayer can be used for thermal management, and enhance the scope of possibilities for heat flow manipulation in PdSe based devices. The sizeable puckered cages and wiggling lattice implies it an ideal platform for ionic and molecular engineering for thermoelectronic applications.

Keywords 2D materials first-principles calculations phonon

Corresponding Author(s): Yongqing Cai

About author:

Peng Lei and Charity Ngina Mwangi contributed equally to this work.

Issue Date: 17 November 2023

Cite this article:

Zheng Shu,Huifang Xu,Hejin Yan, et al. Strong anisotropy of thermal transport in the monolayer of a new puckered phase of PdSe[J]. Front. Phys. , 2024, 19(3): 33202.

URL:

https://academic.hep.com.cn/fop/EN/10.1007/s11467-023-1354-7
https://academic.hep.com.cn/fop/EN/Y2024/V19/I3/33202

Fig.1 (a) Top and (b) side views of the relaxed atomic structure of puckered PdSe monolayer. The unit cell is indicated by the black solid lines. (c) The electron localization function (ELF) of PdSe monolayer viewed along (010) direction. The blue and orange balls represent Pd and Se atoms, respectively.

Fig.2 Fluctuations of total energy during ab initio MD simulations for PdSe monolayer at T = 300, 500, 700 and 900 K with the annealing time of 10 ps.

Fig.3 (a) K-point path in the first Brillouin zone of PdSe. Band structures of PdSe monolayer calculated by (b) PBE, (c) HSE06 and (d) HSE06+SOC.

Fig.4 Electronic transport properties of p-type PdSe monolayer. (a) Seebeck coefficient S, (b) electrical conductivity σ, (c) power factor σS² and (d) electronic thermal conductivity κ_e as a function of carrier concentration at temperature of 300, 500, 700 and 900 K.

Fig.5 Electronic transport properties of n-type PdSe monolayer. (a) Seebeck coefficient S, (b) electrical conductivity σ, (c) power factor σS² and (d) electronic thermal conductivity κ_e as a function of carrier concentration at temperature of 300, 500, 700 and 900 K.

Tab.1 Results of the calculated deformation potential constants E₁, 2D elastic modulus C_2D, effective mass m^?, carrier mobility μ and relaxation time along the xx (a axis) and yy (b axis) directions of PdSe monolayer at 300 K.

Fig.6 (a) The temperature dependent lattice thermal conductivity κ_l. (b) The cumulative thermal conductivity of PdSe. The phonon group velocity along the (c) x-axis and (d) y-axis.

Fig.7 The ZT values for (a) p- and (b) n-type PdSe monolayer as a function of carrier concentration at temperature of 300, 500, 700 and 900 K.

1	S. Novoselov K.I. Fal′ko V.Colombo L.R. Gellert P.G. Schwab M.Kim K., A roadmap for graphene, Nature 490(7419), 192 (2012)
2	Shan G. , Ding Z. , Gogotsi Y. . Two-dimensional MXenes and their applications. Front. Phys., 2023, 18(1): 13604 https://doi.org/10.1007/s11467-022-1254-2
3	S. Novoselov K. , V. Andreeva D. , C. Ren W. , C. Shan G. . Graphene and other two-dimensional materials. Front. Phys., 2019, 14(1): 13301 https://doi.org/10.1007/s11467-018-0835-6
4	S. Novoselov K. , K. Geim A. , V. Morozov S. , Jiang D. , Zhang Y. , V. Dubonos S. , V. Grigorieva I. , A. Firsov A. . Electric field effect in atomically thin carbon films. Science, 2004, 306(5696): 666 https://doi.org/10.1126/science.1102896
5	Cai W. , L. Moore A. , Zhu Y. , Li X. , Chen S. , Shi L. , S. Ruoff R. . Thermal transport in suspended and supported monolayer graphene grown by chemical vapor deposition. Nano Lett., 2010, 10(5): 1645 https://doi.org/10.1021/nl9041966
6	K. Ellis J. , J. Lucero M. , E. Scuseria G. . The indirect to direct band gap transition in multilayered MoS2 as predicted by screened hybrid density functional theory. Appl. Phys. Lett., 2011, 99(26): 261908 https://doi.org/10.1063/1.3672219
7	Li H. , Zhang Q. , C. R. Yap C. , K. Tay B. , H. T. Edwin T. , Olivier A. , Baillargeat D. . From bulk to monolayer MoS2: Evolution of Raman scattering. Adv. Funct. Mater., 2012, 22(7): 1385 https://doi.org/10.1002/adfm.201102111
8	Shu Z. , Cui X. , Wang B. , Yan H. , Cai Y. . Fast intercalation of lithium in semi‐metallic γ‐GeSe nanosheet: A new group‐IV monochalcogenide for lithium‐ion battery application. ChemSusChem, 2022, 15(15): e202200564 https://doi.org/10.1002/cssc.202200564
9	Feng Y. , Zhou W. , Wang Y. , Zhou J. , Liu E. , Fu Y. , Ni Z. , Wu X. , Yuan H. , Miao F. , Wang B. , Wan X. , Xing D. . Raman vibrational spectra of bulk to monolayer ReS2 with lower symmetry. Phys. Rev. B, 2015, 92(5): 054110 https://doi.org/10.1103/PhysRevB.92.054110
10	Laturia A. , L. Van de Put M. , G. Vandenberghe W. . Dielectric properties of hexagonal boron nitride and transition metal dichalcogenides: From monolayer to bulk. npj 2D Mater. Appl., 2018, 2(1): 6 https://doi.org/10.1038/s41699-018-0050-x
11	Yang T. , T. Song T. , Zhou J. , Wang S. , Chi D. , Shen L. , Yang M. , P. Feng Y. . High-throughput screening of transition metal single atom catalysts anchored on molybdenum disulfide for nitrogen fixation. Nano Energy, 2020, 68: 104304 https://doi.org/10.1016/j.nanoen.2019.104304
12	Shu Z. , Yan H. , Chen H. , Cai Y. . Mutual modulation via charge transfer and unpaired electrons of catalytic sites for the superior intrinsic activity of N2 reduction: From high-throughput computation assisted with a machine learning perspective. J. Mater. Chem. A, 2022, 10(10): 5470 https://doi.org/10.1039/D1TA10688K
13	Pan L. , Wang Z. , Carrete J. , K. H. Madsen G. . Thermoelectric properties of the Janus PtSTe monolayer compared with its parent structures. Phys. Rev. Mater., 2022, 6(8): 084005 https://doi.org/10.1103/PhysRevMaterials.6.084005
14	Tan C. , Yu P. , Hu Y. , Chen J. , Huang Y. , Cai Y. , Luo Z. , Li B. , Lu Q. , Wang L. , Liu Z. , Zhang H. . High-yield exfoliation of ultrathin two-dimensional ternary chalcogenide nanosheets for highly sensitive and selective fluorescence DNA sensors. J. Am. Chem. Soc., 2015, 137(32): 10430 https://doi.org/10.1021/jacs.5b06982
15	Liu E. , Fu Y. , Wang Y. , Feng Y. , Liu H. , Wan X. , Zhou W. , Wang B. , Shao L. , H. Ho C. , S. Huang Y. , Cao Z. , Wang L. , Li A. , Zeng J. , Song F. , Wang X. , Shi Y. , Yuan H. , Y. Hwang H. , Cui Y. , Miao F. , Xing D. . Integrated digital inverters based on two-dimensional anisotropic ReS2 field-effect transistors. Nat. Commun., 2015, 6(1): 6991 https://doi.org/10.1038/ncomms7991
16	Yuan J. , Chen Y. , Xie Y. , Zhang X. , Rao D. , Guo Y. , Yan X. , P. Feng Y. , Cai Y. . Squeezed metallic droplet with tunable Kubo gap and charge injection in transition metal dichalcogenides. Proc. Natl. Acad. Sci. USA, 2020, 117(12): 6362 https://doi.org/10.1073/pnas.1920036117
17	D. Oyedele A. , Yang S. , Liang L. , A. Puretzky A. , Wang K. , Zhang J. , Yu P. , R. Pudasaini P. , W. Ghosh A. , Liu Z. , M. Rouleau C. , G. Sumpter B. , F. Chisholm M. , Zhou W. , D. Rack P. , B. Geohegan D. , Xiao K. . PdSe2: Pentagonal two-dimensional layers with high air stability for electronics. J. Am. Chem. Soc., 2017, 139(40): 14090 https://doi.org/10.1021/jacs.7b04865
18	N. Hoffman A. , Gu Y. , Liang L. , D. Fowlkes J. , Xiao K. , D. Rack P. . Exploring the air stability of PdSe2 via electrical transport measurements and defect calculations. npj 2D Mater. Appl., 2019, 3(1): 50 https://doi.org/10.1038/s41699-019-0132-4
19	Liu G. , Zeng Q. , Zhu P. , Quhe R. , Lu P. . Negative Poisson’s ratio in monolayer PdSe2. Comput. Mater. Sci., 2019, 160: 309 https://doi.org/10.1016/j.commatsci.2019.01.024
20	V. Kuklin A. , Ågren H. . Quasiparticle electronic structure and optical spectra of single-layer and bilayer PdSe2: Proximity and defect-induced band gap renormalization. Phys. Rev. B, 2019, 99(24): 245114 https://doi.org/10.1103/PhysRevB.99.245114
21	Tangpakonsab P. , Moontragoon P. , Hussain T. , Kaewmaraya T. . Thermoelectric efficiency of two-dimensional pentagonal-PdSe2 at high temperatures and the role of strain. ACS Appl. Energy Mater., 2022, 5(11): 14522 https://doi.org/10.1021/acsaem.2c03141
22	Lin J. , Zuluaga S. , Yu P. , Liu Z. , T. Pantelides S. , Suenaga K. . Novel Pd2Se3 two-dimensional phase driven by interlayer fusion in layered PdSe2. Phys. Rev. Lett., 2017, 119(1): 016101 https://doi.org/10.1103/PhysRevLett.119.016101
23	Xu X. , Robertson J. , Li H. . Semiconducting few-layer PdSe2 and Pd2Se3: Native point defects and contacts with native metallic Pd17Se15. Phys. Chem. Chem. Phys., 2020, 22(14): 7365 https://doi.org/10.1039/C9CP06654C
24	S. Naghavi S. , He J. , Xia Y. , Wolverton C. . Pd2Se3 monolayer: A promising two-dimensional thermoelectric material with ultralow lattice thermal conductivity and high power factor. Chem. Mater., 2018, 30(16): 5639 https://doi.org/10.1021/acs.chemmater.8b01914
25	Huang M. , Jiang X. , Zheng Y. , Xu Z. , X. Xue X. , Chen K. , Feng Y. . Novel two-dimensional PdSe phase: A puckered material with excellent electronic and optical properties. Front. Phys., 2022, 17(5): 53504 https://doi.org/10.1007/s11467-022-1154-5
26	T. Call S. , Y. Zubarev D. , I. Boldyrev A. . Global minimum structure searches via particle swarm optimization. J. Comput. Chem., 2007, 28(7): 1177 https://doi.org/10.1002/jcc.20621
27	Wang Y.Lv J.Zhu L.Ma Y., CALYPSO: A method for crystal structure prediction, Comput. Phys. Commun. 183(10), 2063 (2012)
28	Chen L. , Li K. , Peng X. , Lian H. , Lin X. , Fu Z. . Isogeometric boundary element analysis for 2D transient heat conduction problem with radial integration method. Comput. Model. Eng. Sci., 2021, 126(1): 125 https://doi.org/10.32604/cmes.2021.012821
29	Cheng H. , Xing Z. , Peng M. . The improved element-free Galerkin method for anisotropic steady-state heat conduction problems. Comput. Model. Eng. Sci., 2022, 132(3): 945 https://doi.org/10.32604/cmes.2022.020755
30	Kresse G. , Furthmüller J. . Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set. Comput. Mater. Sci., 1996, 6(1): 15 https://doi.org/10.1016/0927-0256(96)00008-0
31	Kresse G. , Furthmüller J. . Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Phys. Rev. B, 1996, 54(16): 11169 https://doi.org/10.1103/PhysRevB.54.11169
32	E. Blöchl P. . Projector augmented-wave method. Phys. Rev. B, 1994, 50(24): 17953 https://doi.org/10.1103/PhysRevB.50.17953
33	P. Perdew J. , Burke K. , Ernzerhof M. . Generalized gradient approximation made simple. Phys. Rev. Lett., 1996, 77(18): 3865 https://doi.org/10.1103/PhysRevLett.77.3865
34	J. Martyna G. , L. Klein M. , Tuckerman M. . Nosé–Hoover chains: The canonical ensemble via continuous dynamics. J. Chem. Phys., 1992, 97(4): 2635 https://doi.org/10.1063/1.463940
35	Heyd J. , E. Scuseria G. , Ernzerhof M. . Hybrid functionals based on a screened Coulomb potential. J. Chem. Phys., 2003, 118(18): 8207 https://doi.org/10.1063/1.1564060
36	Togo A. , Oba F. , Tanaka I. . First-principles calculations of the ferroelastic transition between rutile-type and CaCl2-type SiO2 at high pressures. Phys. Rev. B, 2008, 78(13): 134106 https://doi.org/10.1103/PhysRevB.78.134106
37	Eriksson F. , Fransson E. , Erhart P. . The Hiphive Package for the extraction of high-order force constants by machine learning. Adv. Theory Simul., 2019, 2(5): 1800184 https://doi.org/10.1002/adts.201800184
38	K. H. Madsen G. , Carrete J. , J. Verstraete M. . BoltzTraP2, a program for interpolating band structures and calculating semi-classical transport coefficients. Comput. Phys. Commun., 2018, 231: 140 https://doi.org/10.1016/j.cpc.2018.05.010
39	Li W. , Carrete J. , A. Katcho N. , Mingo N. . ShengBTE: A solver of the Boltzmann transport equation for phonons. Comput. Phys. Commun., 2014, 185(6): 1747 https://doi.org/10.1016/j.cpc.2014.02.015
40	D. Becke A.E. Edgecombe K., A simple measure of electron localization in atomic and molecular systems, J. Chem. Phys. 92(9), 5397 (1990)
41	Ma J. , Meng F. , He J. , Jia Y. , Li W. . Strain-induced ultrahigh electron mobility and thermoelectric figure of merit in monolayer α-Te. ACS Appl. Mater. Interfaces, 2020, 12(39): 43901 https://doi.org/10.1021/acsami.0c10236
42	D. Zhao L. , H. Lo S. , Zhang Y. , Sun H. , Tan G. , Uher C. , Wolverton C. , P. Dravid V. , G. Kanatzidis M. . Ultralow thermal conductivity and high thermoelectric figure of merit in SnSe crystals. Nature, 2014, 508(7496): 373 https://doi.org/10.1038/nature13184
43	Shu Z. , Wang B. , Cui X. , Yan X. , Yan H. , Jia H. , Cai Y. . High-performance thermoelectric monolayer γ-GeSe and its group-IV monochalcogenide isostructural family. Chem. Eng. J., 2023, 454: 140242 https://doi.org/10.1016/j.cej.2022.140242
44	Y. Lv H. , J. Lu W. , F. Shao D. , P. Sun Y. . Enhanced thermoelectric performance of phosphorene by strain-induced band convergence. Phys. Rev. B, 2014, 90(8): 085433 https://doi.org/10.1103/PhysRevB.90.085433
45	Y. Lee W. , S. Kang M. , W. Park N. , S. Kim G. , D. Nguyen A. , W. Choi J. , G. Yoon Y. , S. Kim Y. , W. Jang H. , Saitoh E. , K. Lee S. . Layer dependence of out-of-plane electrical conductivity and Seebeck coefficient in continuous mono-to multilayer MoS2 films. J. Mater. Chem. A, 2021, 9(47): 26896 https://doi.org/10.1039/D1TA07854B
46	Bardeen J. , Shockley W. . Deformation potentials and mobilities in non-polar crystals. Phys. Rev., 1950, 80(1): 72 https://doi.org/10.1103/PhysRev.80.72
47	Wang B. , Yan X. , Cui X. , Cai Y. . First-principles study of the phonon lifetime and low lattice thermal conductivity of monolayer γ-GeSe: A comparative study. ACS Appl. Nano Mater., 2022, 5(10): 15441 https://doi.org/10.1021/acsanm.2c03476
48	Wang N. , Li M. , Xiao H. , Zu X. , Qiao L. . Layered LaCuOSe: A promising anisotropic thermoelectric material. Phys. Rev. Appl., 2020, 13(2): 024038 https://doi.org/10.1103/PhysRevApplied.13.024038
49	Zhang G. , W. Zhang Y. . Thermoelectric properties of two-dimensional transition metal dichalcogenides. J. Mater. Chem. C, 2017, 5(31): 7684 https://doi.org/10.1039/C7TC01088E
50	Qin G. , Qin Z. , Z. Fang W. , C. Zhang L. , Y. Yue S. , B. Yan Q. , Hu M. , Su G. . Diverse anisotropy of phonon transport in two-dimensional group IV–VI compounds: A comparative study. Nanoscale, 2016, 8(21): 11306 https://doi.org/10.1039/C6NR01349J
51	Tong Z. , Dumitrică T. , Frauenheim T. . Ultralow thermal conductivity in two-dimensional MoO3. Nano Lett., 2021, 21(10): 4351 https://doi.org/10.1021/acs.nanolett.1c00935
52	V. Thanh V. , V. Truong D. , T. Hung N. . Janus γ-GeSSe monolayer as a high-performance material for photocatalysis and thermoelectricity. ACS Appl. Energy Mater., 2023, 6(2): 910 https://doi.org/10.1021/acsaem.2c03316
53	Y. Lv H. , J. Lu W. , F. Shao D. , Y. Lu H. , P. Sun Y. . Strain-induced enhancement in the thermoelectric performance of a ZrS2 monolayer. J. Mater. Chem. C, 2016, 4(20): 4538 https://doi.org/10.1039/C6TC01135G
54	Cui X. , Yan X. , Wang B. , Cai Y. . Phononic transport in 1T′-MoTe2: Anisotropic structure with an isotropic lattice thermal conductivity. Appl. Surf. Sci., 2023, 608: 155238 https://doi.org/10.1016/j.apsusc.2022.155238
55	Su Y. , Deng C. , Liu J. , Zheng X. , Wei Y. , Chen Y. , Yu W. , Guo X. , Cai W. , Peng G. , Huang H. , Zhang X. . Highly in-plane anisotropy of thermal transport in suspended ternary chalcogenide Ta2NiS5. Nano Res., 2022, 15(7): 6601 https://doi.org/10.1007/s12274-022-4317-3
56	Yan X. , Wang B. , Hai Y. , R. Kripalani D. , Ke Q. , Cai Y. . Phonon anharmonicity and thermal conductivity of two-dimensional van der Waals materials: A review. Sci. China Phys. Mech. Astron., 2022, 65(11): 117004 https://doi.org/10.1007/s11433-022-1949-9

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