Bandgap modulation of ZGNRs by manipulating edge states via defective boundaries First principles based study

Bandgap modulation of ZGNRs by manipulating edge states via defective boundaries First principles based study

썸네일 Challenge 애게서 업로드 하였습니다. 19. 7. 4 오전 11:49
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One of the crucial bottlenecks of zigzag graphene nanoribbons (ZGNRs) in nanoelectronics is metallic properties, originated from gapless band structure, and thereby the normal ZGNRs cannot be utilized as a field effect transistors (FETs). However, ZGNRs can have bandgap when the proper boundary conditions with defective edge structures are formed. To delve into the semiconductor property of ZGNRs, we conducted the first principles based density functional theory (DFT) calculations and performed transport calculations based on the non-equilibrium Greens function (NEGF) formalism. We found that the bandgap can be enlarged to the extent of the 1 eV, which is prominently the semiconductor property, by the modulation of defective edge structures. Our overall results provide the conceptual motivation to delve into the importance of boundary conditions of ZGNRs. For the DFT calculations, DFT based quantum transistor simulator 1.0.0 simulator is used.
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19. 7. 4 오후 1:35
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One of the crucial bottlenecks of zigzag graphene nanoribbons (ZGNRs) in nanoelectronics is metallic properties, originated from gapless band structure, and thereby the normal ZGNRs cannot be utilized as a field effect transistors (FETs). However, ZGNRs can have bandgap when the proper boundary conditions with defective edge structures are formed. To delve into the semiconductor property of ZGNRs, we conducted the first principles based density functional theory (DFT) calculations and performed transport calculations based on the non-equilibrium Greens function (NEGF) formalism. We found that the bandgap can be enlarged to the extent of the 1 eV, which is prominently the semiconductor property, by the modulation of defective edge structures. Our overall results provide the conceptual motivation to delve into the importance of boundary conditions of ZGNRs. For the DFT calculations, DFT based quantum transistor simulator 1.0.0 simulator is used.
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