Width Dependent Electronic Properties of Graphene Nanoribbons: An Ab-Initio Study

Abstract

We have analyzed the electronic properties of armchair and zigzag shaped graphene nanoribbons (GNRs) using density functional theory based ab-initio approach. The present computation employs the Perdew Zunger (PZ) type parameterized local density approximation (LDA) and revised Perdew Burke Ernzerhof (RPBE) type generalized gradient approximation (GGA) as exchange correlation functional. The calculated electronic band gap and density of states shows a close match with its other theoretical counterparts. In another observation, we have found a non linear variation of GNRs energy bandgap as a function of width.

Unique electron transport in ultrathin black phosphorene: Ab-initio study

“…However, no signicant change in reflectivity, absorbance and IR active region ios observed in comparision to its pristine counterpart. But as these optical properties of black phospherene are being predicted M a n u s c r i p t 12 for the first time,hence have potential to be explored more for its exploitation in optoelectronic devices. …”

“…It is also worth noting that similar building also occurs for the graphene, silicene and germenene layered materials [10][11][12][13][14] but black phosphorene (BP) due to its anisotropic nature it can be 'leak' [15] into neighboring layers and induce new possibility and challenges which we need to explore. Buscema et al [16] have fabricated few-layers of black phosphorus field-effect transistors and shown its opto-electronic properties as photo-detectors.…”

Structural and electronic properties of AlX (X = P, As, Sb) nanowires: Ab initio study

“…0.16 eV in the equatorial one [21]. Recently, our group has also performed ab-initio calculation to investigate the effect of shape on the structural and electronic properties of Pb and Si nanowires [22,23]. The potential applications of IIIeV compound semiconductors in the electronic industry and its completely changed behaviour at reduced dimension have motivated us to perform the present analyses.…”

NH3 and PH3 adsorption through single walled ZnS nanotube: First principle insight

“…Recently we have analyzed electronic and transport properties of various 1D and 2D nanostructures [30][31][32] and its possible application as gas sensors [33][34][35]. In view of these opportunities and issues, the present work is an effort on investigating the sensitivity of armchair (3, 3)-ZnS nanotube for NH 3 and PH 3 (XH 3 ; X = N or P) gases.…”