Stability of two-dimensional BN- Si structures

Article

关键词: BORON-NITRIDE;    GLOBAL OPTIMIZATION;    GRAPHENE;    CLUSTERS;   

DOI  :  10.1103/PhysRevB.94.094105

来源: SCIE

【 摘 要 】

Two- dimensional (2D) BNSi2 has been recently proposed to be a viable candidate material with a graphenelike structure. We have carried out ab initio evolutionary ground state searches and uncovered a number of 2D structures in the (BN)(x) Si1-x x pseudobinary system with considerably lower energies. Nevertheless, our formation energy analysis shows that none of these or previously proposed polymorphs are stable with respect to phase separation into 2D Si and BN. Examination of the related CSi, BNC2, and BNSi2 2D compounds indicates that the lack of miscibility in the last two systems is due to limited involvement of nitrogen electronic states in the covalent bonding.

【 授权许可】

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