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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 Publication | ACS Applied Nano Materials |
ISSN | 2574-0970 |
Volume | 5Issue: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. |
Keyword | Gese Low Thermal Conductivity Phonon Lifetime Representative Mean Free Path Thermoelectric Applications |
DOI | 10.1021/acsanm.2c03476 |
URL | View the original |
Indexed By | SCIE |
Language | 英語English |
WOS Research Area | Science & Technology - Other Topics ; Materials Science |
WOS Subject | Nanoscience & Nanotechnology ; Materials Science, Multidisciplinary |
WOS ID | WOS:000870313500001 |
Scopus ID | 2-s2.0-85140043430 |
Fulltext Access | |
Citation statistics | |
Document Type | Journal article |
Collection | INSTITUTE OF APPLIED PHYSICS AND MATERIALS ENGINEERING |
Corresponding Author | Cai, Yongqing |
Affiliation | 1.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 Affilication | INSTITUTE OF APPLIED PHYSICS AND MATERIALS ENGINEERING |
Corresponding Author Affilication | INSTITUTE 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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