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First-Principles Study of the Phonon Lifetime and Low Lattice Thermal Conductivity of Monolayer γ-GeSe: A Comparative Study
Wang, Bowen1; Yan, Xuefei1,2,3; Cui, Xiangyue1; Cai, Yongqing1
2022-10-28
Source PublicationACS Applied Nano Materials
ISSN2574-0970
Volume5Issue:10Pages:15441-15448
Abstract

Germanium selenide (GeSe) is a unique two-dimensional (2D) material showing various polymorphs stable at ambient conditions. Recently, a new phase with a layered hexagonal lattice (γ-GeSe) was synthesized with ambient stability and extraordinary electronic conductivity, even higher than that of graphite, while its monolayer is semiconducting. In this work, using first-principles derived force constants and the Boltzmann transport theory, we explore the lattice thermal conductivity (κ) of monolayer γ-GeSe, together with a comparison with monolayer α-GeSe and β-GeSe. The κof the γ-phase is relatively low (5.50 W/mK), comparable with those of α- and β-phases. The acoustic branches in α-GeSe are well separated from the optical branches, limiting scattering channels in the phase space, while for β-GeSe and γ-GeSe, the acoustic branches are resonant with the low-frequency optical branches, facilitating more phonon-phonon scattering. For γ-GeSe, the cumulative κis isotropic and the phononic representative mean free path (rMFP) is the shortest (17.07 nm) among the three polymorphs, indicating that the κof the γ-phase is less likely to be affected by the size of the sample, while for α-GeSe, the cumulative κgrows slowly with the mean free path and the rMFP is longer (up to 20.56 and 35.94 nm along zigzag and armchair directions, respectively), showing a stronger size dependence of κ. Our work suggests that GeSe polymorphs with overall low thermal conductivity are promising contenders for thermoelectric and thermal management applications.

KeywordGese Low Thermal Conductivity Phonon Lifetime Representative Mean Free Path Thermoelectric Applications
DOI10.1021/acsanm.2c03476
URLView the original
Indexed BySCIE
Language英語English
WOS Research AreaScience & Technology - Other Topics ; Materials Science
WOS SubjectNanoscience & Nanotechnology ; Materials Science, Multidisciplinary
WOS IDWOS:000870313500001
Scopus ID2-s2.0-85140043430
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Cited Times [WOS]:12   [WOS Record]     [Related Records in WOS]
Document TypeJournal article
CollectionINSTITUTE OF APPLIED PHYSICS AND MATERIALS ENGINEERING
Corresponding AuthorCai, Yongqing
Affiliation1.Joint Key Laboratory of the Ministry of Education, Institute of Applied Physics and Materials Engineering, University of Macau, Macao
2.School of Microelectronics Science and Technology, Sun Yat-sen University, Zhuhai, 519082, China
3.Guangdong Provincial Key Laboratory of Optoelectronic Information Processing Chips and Systems, Sun Yat-sen University, Zhuhai, 519082, China
First Author AffilicationINSTITUTE OF APPLIED PHYSICS AND MATERIALS ENGINEERING
Corresponding Author AffilicationINSTITUTE OF APPLIED PHYSICS AND MATERIALS ENGINEERING
Recommended Citation
GB/T 7714
Wang, Bowen,Yan, Xuefei,Cui, Xiangyue,et al. First-Principles Study of the Phonon Lifetime and Low Lattice Thermal Conductivity of Monolayer γ-GeSe: A Comparative Study[J]. ACS Applied Nano Materials, 2022, 5(10), 15441-15448.
APA Wang, Bowen., Yan, Xuefei., Cui, Xiangyue., & Cai, Yongqing (2022). First-Principles Study of the Phonon Lifetime and Low Lattice Thermal Conductivity of Monolayer γ-GeSe: A Comparative Study. ACS Applied Nano Materials, 5(10), 15441-15448.
MLA Wang, Bowen,et al."First-Principles Study of the Phonon Lifetime and Low Lattice Thermal Conductivity of Monolayer γ-GeSe: A Comparative Study".ACS Applied Nano Materials 5.10(2022):15441-15448.
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