Theoretical prediction of two-dimensional BC2X (X = N, P, As) monolayers: ab initio investigations

Abstract

In this work, novel two-dimensional BC$$_2$$ 2 X (X = N, P, As) monolayers with X atoms out of the B–C plane, are predicted by means of the density functional theory. The structural, electronic, optical, photocatalytic and thermoelectric properties of the BC$$_2$$ 2 X monolayers have been investigated. Stability evaluation of the BC$$_2$$ 2 X single-layers is carried out by phonon dispersion, ab-initio molecular dynamics (AIMD) simulation, elastic stability, and cohesive energies study. The mechanical properties reveal all monolayers considered are stable and have brittle nature. The band structure calculations using the HSE06 functional reveal that the BC$$_2$$ 2 N, BC$$_2$$ 2 P and BC$$_2$$ 2 As are semiconducting monolayers with indirect bandgaps of 2.68 eV, 1.77 eV and 1.21 eV, respectively. The absorption spectra demonstrate large absorption coefficients of the BC$$_2$$ 2 X monolayers in the ultraviolet range of electromagnetic spectrum. Furthermore, we disclose the BC$$_2$$ 2 N and BC$$_2$$ 2 P monolayers are potentially good candidates for photocatalytic water splitting. The electrical conductivity of BC$$_2$$ 2 X is very small and slightly increases by raising the temperature. Electron doping may yield greater electric productivity of the studied monolayers than hole doping, as indicated by the larger power factor in the n-doped region compared to the p-type region. These results suggest that BC$$_2$$ 2 X (X = N, P, As) monolayers represent a new promising class of 2DMs for electronic, optical and energy conversion systems.

A computational study of 2D group-III ternary chalcogenide monolayer compounds MNTe2 (M, N = In, Ga, Al)

“…The 2D contour plot of the GaInTe 2 and AlInTe 2 monolayers are plotted in figure 2. The red colour shows the high electron density where blue colour shows the low electron density in electron localization function (ELF) [32]. Here, the top and bottom plane of the ELF suggests that electron transfer took place from M and N (Ga, In, Al) to Te atom.…”

n/p-Doping in a buckled honeycomb InAs monolayer using IVA-group impurities

“…This method has been widely employed by theoretical researchers to examine the thermal stability of 2D materials. 49,50 Bader charge analysis is adopted to analyze the interatomic interactions, 51,52 which provides important information about the charge transfer between atoms. 53…”

Perovskenes: two-dimensional perovskite-type monolayer materials predicted by first-principles calculations

“…These remarkable strides have not only facilitated numerous groundbreaking discoveries in this field but have also ignited significant enthusiasm for 2D materials in the commercial sector. Consequently, a vast number of 2D materials are being designed theoretically and/or obtained experimentally, [6][7][8][9][10][11][12][13][14][15][16][17][18][19][20][21][22][23][24][25] indicating a high level of confidence in their subsequent applications.…”

“…These MXenes exhibit remarkable properties and offer a variety of interesting applications. [16][17][18][19][20] For the case of transition metal dichalcogenides (TMDs), their 2D structures are a class of atomically thin semiconducting compounds with bandgaps ranging from 1 to 2.5 eV. The chemical formula of these materials is MX 2 , where M represents a transition metal and X represents a chalcogen.…”