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Multi-scale modeling of edge effect on band gap offset in polygonal cross-section silicon nanowires
, Article Computational Materials Science ; Volume 79 , November , 2013 , PP. 262–275 ; DorMohammadi, H ; Aramoon, A ; Sharif University of Technology
Abstract
The band gap offset is an effect of coordination numbers (CNs) of atom reduction at the edge of transversal cross-section of Silicon nanowires (SiNWs). In this paper, a hierarchical multi-scale technique is developed to model the edge effect on the band gap shift of SiNWs since the geometric effect is dominant in the energy gap due to the appearance of strain in the self-equilibrium state. The multi-scale model is performed based on the molecular dynamics approach and finite element method for the micro- (atomistic) and macro-scale levels, respectively. The Cauchy–Born (CB) hypothesis is used to relate the atomic positions to the continuum field through the deformation gradient. Finally, the...
Multi-scale modeling of edge effect on band gap offset in polygonal cross-section Silicon nanowires
, Article Computational Materials Science ; Volume 79 , 2013 , Pages 262-275 ; 09270256 (ISSN) ; Dormohammadi, H ; Aramoon, A ; Sharif University of Technology
2013
Abstract
The band gap offset is an effect of coordination numbers (CNs) of atom reduction at the edge of transversal cross-section of Silicon nanowires (SiNWs). In this paper, a hierarchical multi-scale technique is developed to model the edge effect on the band gap shift of SiNWs since the geometric effect is dominant in the energy gap due to the appearance of strain in the self-equilibrium state. The multi-scale model is performed based on the molecular dynamics approach and finite element method for the micro- (atomistic) and macro-scale levels, respectively. The Cauchy-Born (CB) hypothesis is used to relate the atomic positions to the continuum field through the deformation gradient. Finally, the...