ICMMS-2: First principles investigation of electronic properties of graphene doped with Al and N atoms

Structural and electronic properties of Mo-decorated graphene, reduced graphene and reduced graphene oxide: a DFT calculation

“…The calculations are based on the plane-wave (PW) (Prasad et al, 2019;Karmakar et al, 2021) basis set with generalized gradient approximation (GGA) of the Perdew-Burke-Ernzerhof (PBE) parametrization (Karmakar et al, 2021;Leenaerts et al, 2008) and normconserving pseudopotentials based on Kohn-Sham approximations (Halal et al, 2021) which use the electron exchange and exchange-correlation (Nayyar et al, 2020) functional methods as actualized in the set (Prasad et al, 2019). To find the optimal kinetic energy cut-off for wavefunctions (ecutwfc), the ecutwfc value of 50 Ry was considered for performing selfconsistent field (SCF) calculations (Mohamed et al, 2021). The desired kinetic energy cut-off of 200 Ry for the charge density (ecutrho) was taken, which is four times ecutwfc in normconserving pseudopotentials (Choudhary et al, 2016).…”

“…It is derived from a single layer of graphite (Sun et al, 2010;Pantha et al, 2015;Mohamed et al, 2021). It has unique properties with potential applications such as energy storage and in electronics/microelectronics, is light weight, and exhibits exceptional mechanical strength, electron transport, and optical, electrical and thermal conductivity properties (Pantha et al, 2015;Tee et al, 2023;Mohamed et al, 2021). Recent research has demonstrated that graphene sheets exhibit superior pollution adsorption capacity compared with activated carbon (Zhang et al, 2013;Salehi & Karimzadeh, 2023).…”

“…The crystal is densely packed with a hexagonal structure of C atoms linked by sp 2 bonds. It is derived from a single layer of graphite (Sun et al, 2010;Pantha et al, 2015;Mohamed et al, 2021). It has unique properties with potential applications such as energy storage and in electronics/microelectronics, is light weight, and exhibits exceptional mechanical strength, electron transport, and optical, electrical and thermal conductivity properties (Pantha et al, 2015;Tee et al, 2023;Mohamed et al, 2021).…”

“…Graphene has a band gap energy of almost zero due to the absence of a gap between its valence and conduction bands; this results in its electrons moving freely between the two bands and reaching the Dirac points at the Fermi level (Mohamed et al, 2021;Ibrahim et al, 2023). However, to advance the development of graphene-based electronics, it is crucial to create a controlled band gap (Wang et al, 2009).…”