Electronic structure and optical characteristics of AA stacked bilayer graphene: A first principles calculations

Induced ferromagnetism in bilayer hexagonal Boron Nitride (h-BN) on vacancy defects at B and N sites

“…I] that the total magnetic moment of the B and N vacant system are mainly due to the contributions of single and double unbonded 2p1 and 2p3 orbitals of the Boron and Nitrogen atoms[Fig. (7,8)]. Electron localisation function (ELF) is presented in the Fig.…”

“…Discovery of Graphene [1] and its importance for the advnacement of data storage and data communication technology has given a new dimension in the field of research in 2D nanomaterials. 2D graphene like materials such as MoS2, ZnO, ZnS, CdO, etc., [2][3][4][5][6][7][8] are promising because of their wide band gap, nanoscale size compatibility, low weight and remarkable physical and chemical properties. Rai et al [5] reported the effects of vacancy defect at S sites of 2D monolayer MoS2 on the electronic and optical properties by using the computational package VNL-ATK based on the Density Functional Theory (DFT).…”

Computational Studies of Auto-Active van der Waals Interaction Molecules on Ultra-Thin Black-Phosphorus Film

“…Due to their exceptional and distinctive properties, two-dimensional (2D) materials have been exploited with great success [ 22 , 23 , 24 , 25 ]. Exhausted by the great success of graphene, a plethora of 2D nanomaterials have been elaborated and applied to a wide range of applications such as biomedical, catalysis, optoelectronic, and biotechnology [ 26 , 27 , 28 , 29 , 30 , 31 , 32 ]. However, transition metal dichalcogenides (TMDs), nitrides and carbonitrides (MXenes), hexagonal boron nitride (h–BN), and their derivatives were realized with few layers [ 33 ], which exhibit weak van der Waals interlayer bonding and strong in-plane covalent binding [ 34 , 35 , 36 ].…”

Induced magnetic states upon electron–hole injection at B and N sites of hexagonal boron nitride bilayer: A density functional theory study

“…Henceforth, there is a current surge of interest on boron nitride also known as ‘White Graphene’ due to its common characteristics with graphene [4, 6]. Many other 2D materials such as Transition Metal dichalcogenides, transition metal carbides, graphitic carbon nitride and so forth, have drawn interest from researchers due to its unique structural, electronic, magnetic and optoelectronic properties [7–9]. Monolayer and Multilayer structures show interesting phenomena upon twisting, chemical functionalization, doping, variation of interlayer distance, varying the stacking sequence, applying electric field and so forth, [10–15].…”