50.
Using first principles density functional theory, we predict a monolayer B
2Si structure with space group
Pmm2 in the present work. This structure is confirmed to be dynamically stable. Based on the plane wave pseudopotential approach, the charge density, electron localization function, density of states, energy band, phonon property and thermal conductivity of
Pmm2-B
2Si are systematically studied. It is interesting that the sp
2 hybridization and coordination bond of Si are found in
Pmm2-B
2Si, which is the most important factor for its structural stability. The density of states and energy band analysis reveals that
Pmm2-B
2Si is metallic because of the partial occupied Si 3pz and B 2pz states. Moreover, the acoustic-optical coupling is important for phonon transport in
Pmm2-B
2Si, and the contribution of optical modes to the lattice thermal conductivity along the [100] and [010] directions is 13% and 12%, respectively. This study gives a fundamental understanding of the structural, electronic and phonon properties in
Pmm2-B
2Si.
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