Research of vacancy defect formation on the surface of two-dimensional boron sheets

16th Russian Youth Conference on Physics of Semiconductors and Nanostructures, Opto- and Nanoelectronics

Boroznina, E.V.^1 ; Zhiganova, T.A.^1 ; Boroznin, S.V.^1

Volgograd State University, 100 University Ave., Volgograd

400062, Russia^1

关键词: Atomic vacancies;    Energy curve;    Incremental method;    Molecular clusters;    Quantum chemical;    Vacancy Defects;    Vacancy formation;    Vacancy migration;   

Others  :  https://iopscience.iop.org/article/10.1088/1742-6596/586/1/012010/pdf
DOI  :  10.1088/1742-6596/586/1/012010

来源: IOP

【 摘 要 】

Mechanism of vacancy defect formation on the surface of two types of BS: triangular BS (TBS), α-sheet (αBS) have been calculated within the model of molecular cluster with the use of quantum chemical MNDO scheme. The process of atomic vacancy formation of BS has been modeled by step-by-step abstraction of one central boron atom. Incremental method allowed us to build energy curves for vacancy formation process. The process of vacancy migration on the BS surface has also have been investigated, and more probable paths of migration have been found.