Modification of the band offset in boronitrene

Abstract

Using density functional methods within the generalized gradient approximation implemented in the Quantum Espresso codes, we modify the band offset in a single layer of boronitrene by substituting a double line of carbon atoms. This effectively introduces a line of dipoles at the interface. We considered various junctions of this system within the zigzag and armchair orientations. Our results show that the "zigzag-short" structure is energetically most stable with a formation energy of 0.502 eV, and with a band offset of 1.51 eV. The "zigzaglong" structure has a band offset of 1.99 eV. The armchair structures are non-polar while the zigzag-single structures show a charge accumulation for the C-substituted B and charge depletion for the C-substituted N at the junction. Consequently there is no shifting of the bands.

Band offset engineering in C-functionalized boronitrene

“…We have discussed the zigzag-short structure in detail in our previous study. 20 This structure resides in the xy-plane with the junctions' parallel to the y-axis. The lattice constant for the supercell with length Lx, Ly and Lz are 13.04, 2.51 and 15.00Å respectively.…”

Transport Properties of Graphene Nanoroads in Boron Nitride Sheets

“…The properties that we discuss below are therefore closely related to the simple momentum space Berry curvature pattern in the bands of BN sheets. Hybrid BN/graphene systems of the type we study occur naturally in patched sheets containing a mixture of atomically thin graphene and BN, 15 and have recently become a subject of great interest, 13,[16][17][18][19][20][21][22][23][24][25][26][27][28][29][29][30][31][32][33] as the basis of a possible strategy for controlling graphene system band gaps. In this work we show that the properties of the transport channels formed by graphene nanoroads in BN strongly depend on the valley Hall effect of the surrounding material.…”

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

“…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.…”