Lattice vibrational modes and phonon thermal conductivity of singlelayer GaGeTe
作者机构：Institute for Computational Materials ScienceSchool of Physics and ElectronicsInternational Joint Research Laboratory of New Energy Materials and Devices of Henan ProvinceHenan UniversityKaifeng 475004China College of Electrical EngineeringHenan University of TechnologyZhengzhou450001China Institute of High Energy PhysicsChinese Academy of SciencesBeijing100049China Spallation Neutron Source Science CenterDongguan523803China Collaborative Innovation Center of Extreme OpticsShanxi UniversityTaiyuanShanxi030006China
出 版 物：《Journal of Materiomics》 (无机材料学学报（英文）)
年 卷 期：2020年第6卷第4期
页 面：723-728页
核心收录：
学科分类：07[理学] 070203[理学-原子与分子物理] 0702[理学-物理学]
基 金：the National Natural Science Foundation of China(Nos.11674083,21603056,11305046) Foundation of Postgraduate Education Innovation and Quality Improvement Project of Henan University(No.SYL18060128) Foundation of Henan Province(Nos.182106000023,and 182300410227) the PhD Start-up Fund of the Natural Science Foundation of Guangdong Province of China(Grant No.2018A0303100013).Huabing Yin is grateful for the Young Talents Program of Henan University
主 题：First-principles calculations Phonon thermal conductivity Vibrational modes Raman modes
摘 要：Exploring the vibrational properties of experimental or theoretical finding of new phase twodimensional(2D)materials is one key to expand their promising *** GaGeTe monolayer with high carrier mobility,tunable band structure,and low cleavage energy attracts rapidly growing interests in ***,their vibrational modes and phonon properties are not *** on first-principles calculations within the framework of density functional perturbation theory,we systematically study the lattice vibrational modes as well as phonon thermal conductivity of single-layer GaGeTe,which could be exfoliated from the experimentally synthesized GaGeTe *** find that the frequencies and intensities of A1g and Eg Raman modes,contributing to the main peaks in Raman spectra of monolayer GaGeTe,show distinct responses to different external *** calculated lattice thermal conductivity of GaGeTe is about 58 Wm-1 K1,which is comparable to that of MoS2(around 52 Wm1K1)and two orders of magnitude lower than that of graphene(2000 Wm1K1)at room *** is mainly due to the partial couple for acoustic branches and low frequency optic phonon branches,moderate group velocity,strong anharmonic ZA phonon ***,atom substitution at tellurium could be as an effective strategy to further decrease lattice thermal *** findings fill in the gap about the thermal transport properties of GaGeTe monolayer and trigger for further experimental verification of the predicted properties.
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