High tensile strength and thermal conductivity in BeO monolayer: A first-principles study
نویسندگان
چکیده
In a latest experimental advance, graphene-like and insulating BeO monolayer was successfully grown over silver surface by molecular beam epitaxy (ACS Nano 15(2021), 2497). Inspired this accomplishment, in work we conduct first-principles based simulations to explore the electronic, mechanical properties thermal conductivity of BeO, MgO CaO monolayers. The considered nanosheets are found show desirable dynamical stability. is remarkably high elastic modulus tensile strength 408 53.3 GPa, respectively. electronic band gap monolayers predicted be 6.72, 4.79, 3.80 eV, respectively, using HSE06 functional. On basis iterative solution Boltzmann transport equation, room temperature lattice 385, 64 15 W/mK, Our results reveal substantial decline gap, increasing weight metal atoms. This highlights outstandingly conductivity, carrier mobility suggest them as promising candidates design strong components with conductivities.
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ژورنال
عنوان ژورنال: FlatChem
سال: 2021
ISSN: ['2452-2627']
DOI: https://doi.org/10.1016/j.flatc.2021.100257