Exploration of Structures
of Two-Dimensional Boron–Silicon
Compounds with sp<sup>2</sup> Silicon
Jun Dai
Yu Zhao
Xiaojun Wu
Jinlong Yang
Xiao Cheng Zeng
10.1021/jz302000q.s001
https://acs.figshare.com/articles/journal_contribution/Exploration_of_Structures_of_Two_Dimensional_Boron_Silicon_Compounds_with_sp_sup_2_sup_Silicon/2022525
The most stable structures of two-dimensional (2D) boron–silicon
(B–Si) compounds containing planar sp<sup>2</sup>-bonding silicon
(sp<sup>2</sup>-Si) are explored using the first-principles calculation-based
particle-swarm optimization method. Among 10 B–Si compounds
considered, we find that for BSi<sub>4</sub>, BSi<sub>3</sub>, BSi,
B<sub>2</sub>Si, B<sub>3</sub>Si, B<sub>5</sub>Si, and B<sub>6</sub>Si, each Si atom is bonded with three B or Si atoms within the same
plane, representing a preference of planar sp<sup>2</sup>-Si structure
in B–Si compounds. For BSi<sub>2</sub> and B<sub>4</sub>Si,
the predicted lowest-energy structures entail a small out-of-plane
buckling. Furthermore, a planar-tetracoordinated Si (ptSi) atom bonded
with four B atoms within the same plane is observed in the lowest-energy
structure of B<sub>7</sub>Si compound. Dynamical stabilities of the
predicted 10 2D B–Si compounds are confirmed via phonon-spectrum
calculation. The lowest-energy 2D B–Si compounds are all metals,
regardless of the B–Si stoichiometry considered in this study.
2015-12-16 22:28:23
Dynamical stabilities
BSi 2
B 6Si
Si atom
B atoms
B 7Si compound
B 2Si B 3Si B 5Si
Si atoms
B 4Si
sp 2 SiliconThe