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First-principle calculations of effective mass of silicon crystal with vacancy defects
2016
Materials Science-Poland
The energy band structures and electron (hole) effective masses of perfect crystalline silicon and silicon with various vacancy defects are investigated by using the plane-wave pseudopotential method based on density functional theory. Our results show that the effect of monovacancy and divacancy on the energy band structure of crystalline silicon is primarily reflected in producing the gap states and the local states in valence band maximum. It also causes breaking the symmetry of energy bands
doi:10.1515/msp-2016-0128
fatcat:et2dsbutpzb75ppzdusm6ravve