Electronic and charge density analysis of strained graphdiyne (GDY)
Keywords:
Graphdiyne, Density functional theory, Strain engineering, Electron localization function, Bandgap modulation, Charge density, Effective massAbstract
Graphdiyne (GDY) is a two-dimensional carbon allotrope consisting of both spand sp² hybridized carbon atoms connected through diacetylenic linkages. Its conjugated porous network provides a flexible electronic substance for flexible electronics. This paper attempts a complete first-principles study of strain gauged through density functional theory (DFT) from electronic and charge distribution paradigms. Band structure, Total and Partial Density of States (TDOS/PDOS), effective mass, and charge distributions (Bader) systems of strain gauges were analyzed alongside real-space localization (Electronic Localization Function, ELF) and other strain gauge divergent systems in charge density difference maps (DFT) for diagnostic strain modulation. This cross-validation used VASP, Quantum ESPRESSO, and CASTEP integrated with HSE06 hybrid functional single-point correction. There is a non-linear evolution of the gap with strain, passing a critical threshold gap will yield a gap of a semiconductor and a gap-less metal. There were also direction-dependent effective mass changes. Strain modulation, charge density, and band gap were also tiered in the ELF. These findings shed light on the atomic-level, mechanically tunable electronic characteristics of GDY and offer charge-structure pairs that can guide the design of devices and their applications in strain sensing.
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