title: First-Principles Prediction of Ultralow Lattice Thermal Conductivity of Dumbbell Silicene: A Comparison with Low-Buckled Silicene.
abstract: The dumbbell structure of two-dimensional group IV material offers alternatives to grow thin films for diverse applications. Thermal properties are important for these applications. We obtain the lattice thermal conductivity of low-buckled (LB) and dumbbell (DB) silicene by using first-principles calculations and the Boltzmann transport equation for phonons. For LB silicene, the calculated lattice thermal conductivity with naturally occurring isotope concentrations is 27.72 W/mK. For DB silicene, the calculated value is 2.86 W/mK. The thermal conductivity for DB silicene is much lower than LB silicene due to stronger phonon scattering. Our results will induce further theoretical and experimental investigations on the thermoelectric (TE) properties of DB silicene. The size-dependent thermal conductivity in both LB and DB silicene is investigated as well for designing TE devices. This work sheds light on the manipulation of phonon transport in two-dimensional group IV materials by dumbbell structure formed from the addition of adatoms.
authors.affiliation: Shanghai Ultra-precision Optical Manufacturing Engineering Research Center and Key Laboratory of Micro and Nano Photonic Structures (Ministry of Education), Department of Optical Science and Engineering, Fudan University , Shanghai 200433, China.
authors.forename: Bo
authors.initials: B
authors.lastname: Peng
authors.affiliation: Shanghai Ultra-precision Optical Manufacturing Engineering Research Center and Key Laboratory of Micro and Nano Photonic Structures (Ministry of Education), Department of Optical Science and Engineering, Fudan University , Shanghai 200433, China.
authors.forename: Hao
authors.initials: H
authors.lastname: Zhang
authors.affiliation: Ningbo Institute of Materials Technology and Engineering, Chinese Academy of Sciences , Ningbo 315201, China.
authors.forename: Hezhu
authors.initials: H
authors.lastname: Shao
authors.affiliation: Shanghai Ultra-precision Optical Manufacturing Engineering Research Center and Key Laboratory of Micro and Nano Photonic Structures (Ministry of Education), Department of Optical Science and Engineering, Fudan University , Shanghai 200433, China.
authors.forename: Yuanfeng
authors.initials: Y
authors.lastname: Xu
authors.affiliation: Shanghai Ultra-precision Optical Manufacturing Engineering Research Center and Key Laboratory of Micro and Nano Photonic Structures (Ministry of Education), Department of Optical Science and Engineering, Fudan University , Shanghai 200433, China.
authors.forename: Rongjun
authors.initials: R
authors.lastname: Zhang
authors.affiliation: State Key Laboratory of ASIC and System, Institute of Advanced Nanodevices, School of Microelectronics, Fudan University , Shanghai 200433, China.
authors.forename: Hongliang
authors.initials: H
authors.lastname: Lu
authors.affiliation: State Key Laboratory of ASIC and System, Institute of Advanced Nanodevices, School of Microelectronics, Fudan University , Shanghai 200433, China.
authors.forename: David Wei
authors.initials: DW
authors.lastname: Zhang
authors.affiliation: Shanghai Ultra-precision Optical Manufacturing Engineering Research Center and Key Laboratory of Micro and Nano Photonic Structures (Ministry of Education), Department of Optical Science and Engineering, Fudan University , Shanghai 200433, China.
authors.forename: Heyuan
authors.initials: H
authors.lastname: Zhu
keywords: 2D group IV materials; Boltzmann transport equation; dumbbell structure; phonon transport; silicene