Manipulation of inherent characteristics of graphene through N and Mg atom co-doping; a DFT study

Alkaline earth atom doping-induced changes in the electronic and magnetic properties of graphene: a density functional theory study

“…Optical properties, such as the optical transparency, for the Be-N co-doped graphene were found to be tunable via this co-doping approach. 12 A similar study on the co-doping of magnesium and nitrogen was also conducted by Raque and colleagues 13 where magnetic coupling was found as the main mode of interaction and halfmetallic properties were observed. Similar studies on doping AE-atoms on graphene have also been done on boron nitride, a two-dimensional material similar to graphene.…”

“…A similar case can be observed with AE-graphenes, particularly also for Rafique and team's work where they explain the interaction between the Mg and N co-dopants in graphene as a magnetic coupling. 13 …”

“…A similar case can be observed with AE-graphenes, particularly also for Raque and team's work where they explain the interaction between the Mg and N co-dopants in graphene as a magnetic coupling. 13 Total and absolute magnetization values for AE-graphene demonstrate that AE doping on graphene tend to cause ferromagnetic properties on the material (Fig. 5).…”

First principle study of lead‐free double perovskites halidesRb2Pd(Cl/Br)6for solar cells and renewable energy devices: A quantumDFT

“…The third‐generation solar cells have both qualities, that is, less expensive and high efficiency, for example, perovskite solar cells. Optical applications of bilayer graphene has been studied extensively, which is thermodynamically stable 6‐8 . The perovskite materials of ABX 3 type where A is an organic or inorganic cation, B is inorganic cation and X is an anion (halide) 9 .…”

First‐principles calculation of mechanical properties and electronic structures of W 4 Co 4− n X n B 4 (X = V, Mn, Fe, Ni; n = 0,1)

“…The first-principles calculation has been widely used to explore the effect of doping on the intrinsic behaviors of different structures. 13,14 Rafique 15 adopted first-principles calculation to study the effect of doping atoms on the BN and found that the alkaline earth metal atoms-doped monolayer BN is an alternative substitution in nanoelectronics, spintronics, and optoelectronic devices. Wang 16 studied the effect of Ni and Cr doping Mo 2 FeB 2 and found that Ni and Cr prefer to occupy the Fe site.…”