Ab initio phonon thermal transport in monolayer InSe, GaSe, GaS, and alloys
We compare vibrational properties and phonon thermal conductivities (κ) of monolayer InSe, GaSe and GaS systems using density functional theory and Peierls-Boltzmann transport methods. In going from InSe to GaSe to GaS, system mass decreases giving both increasing acoustic phonon velocities and decreasing scattering of these heat-carrying modes with optic phonons, ultimately giving κInSe< κGaSe< κGaS. This behavior is demonstrated by correlating the scattering phase space limited by fundamental conservation conditions with mode scattering rates and phonon dispersions for each material. We also show that, unlike flat monolayer systems such as graphene, thermal transport is governed by in-plane vibrations in InSe, GaSe and GaS, similar to buckled monolayer materials such as silicene. Alloying of InSe, GaSe and GaS systems provides an effective method for modulating their κ through intrinsic vibrational modifications and phonon scattering from mass disorder giving reductions ~2-3.5 times. This disorder also suppresses phonon mean free paths in the alloy systems compared to those in their crystalline counterparts. This work provides fundamental insights of lattice thermal transport from basic vibrational properties for an interesting set of two-dimensional materials.
- Research Organization:
- Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
- Sponsoring Organization:
- USDOE
- DOE Contract Number:
- AC05-00OR22725
- OSTI ID:
- 1399925
- Journal Information:
- Nanotechnology, Vol. 28, Issue 45; ISSN 0957-4484
- Publisher:
- IOP Publishing
- Country of Publication:
- United States
- Language:
- English
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