First principles study of single and multi-site transition metal dopant ions in MoS2 monolayer

Substitutional transition metal doping in MoS2: a first-principles study

“…The aim is to shed light on how various doping structures and concentrations can accommodate particular functions. While first-principles studies on substitutional transition metal doping in MoS 2 have been carried out before, [27][28][29][30][31][32][33] no other study has systematically investigated the effects of doping concentration and configuration on p-and n-type doping performance. A careful understanding of the atomic-scale doping structure and the corresponding properties can pave the way for controlled synthesis of doped TMD monolayers for the purpose of targeted functionality.…”

Controlling the electronic and optical properties of HfS2 mono-layers via lanthanide substitutional doping: a DFT+U study

“…30 However, further analysis of the photo-catalytic properties of the LN doped HfS 2 mono-layers were not considered because the doped structures are metallic and do not full the criteria for use as photo-catalysts. 16,47…”

“…1,2 Other 2D materials have been studied both theoretically and experimentally in search of materials with superior or similar properties to graphene. [3][4][5][6][7][8][9][10][11][12][13][14][15][16][17][18] These 2D materials offer unique and exotic properties due to their reduced dimensionality associated with quantum connement compared to their 3D counterparts. Amongst these class of 2D materials is the 2D transition metal dichalogenides (TMDCs) with chemical formula MX 2 (where M ¼ Ti, Mo, Nb, W, Hf, Re, etc.…”

“…Their electronic character can be metallic, half-metallic, semi-conducting, insulating, etc. 16,18,19 Based on the various electronic characteristics, this group of materials could be applicable for electronic, optical, spintronic, catalytic, and optoelectronic devices, etc.…”

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].…”