Predicting two-dimensional semiconducting boron carbides

Abstract

Carbon and boron can mix to form numerous two-dimensional (2D) compounds with strong covalent bonds, yet very few possess a bandgap for functional applications.

Achieving indirect‐to‐direct band gap transition and enhanced photocatalytic performance in blue phosphorene through doping and strain

“…Compared to the metal‐based systems, such 2D photocatalysts have a number of benefits in the context of green and sustainable chemistry, including nontoxicity, superior processability, and cost effectiveness. Until now, binary carbon nitrides, boron nitride, boron carbide, as well as elemental boron, phosphorus, and sulfur have been identified as potential candidates without any metallic elements for photocatalytic water splitting 18–23 . Among these materials, black phosphorene‐based photocatalysts have been a subject of research since the first report on FETs in 2014 24–30 .…”

A New Monolayer B4C4 with Robust Stability and Excellent Performance for Spontaneous Water Splitting Under Visible Light

“…The Fermi energy depicted with black dash lines set to be zero. [ 40 ] b) Top and side views of the charge distribution for the states of VBM and CBM. [ 9 ] c) Work function of B 4 C 4 .…”

“…The obtained E CBM and E VBM of B 4 C 4 are −3.70 and −6.06 eV, respectively. Obviously, compared to B 4 C 3 [ 40 ] (Figure 3d), the novel material, B 4 C 4 , is totally meet the requirement of band edge position, not only at the acidic (pH = 0) but neutral (pH = 7) condition. Those values are comparable to those of h‐C 3 N 4 , [ 9 ] g‐C 3 N 4 [ 59 ] and WS 2 .…”

“…[ 38,39 ] To the best of our knowledge, to date, only a small part theoretical calculations research effort on the catalytic performance of monolayer semiconducting boron carbides has been reported. [ 40 ] To answer this question, a detailed study is urgently needed.…”

Two-dimensional silicon bismotide (SiBi) monolayer with a honeycomb-like lattice: first-principles study of tuning the electronic properties

“…A large number of possible 2DMs are binary compounds of main group elements. According to the literature, to date, main group binary 2DMs with combinations of IIIA-IVA (e.g., B 4 4C 3 , Al x C), 10,11 IIIA-VA (e.g., BN, BP), 12 IIIA-VIA (e.g., GaS, GaSe), [13][14][15][16] IVA-VA (e.g., GeP, GeAs), [17][18][19][20] IVA-VIA (e.g., SnS, SnSe) 21,22 and VA-VIA (e.g., As 2 S 3 , As 2 Se 3 ) 22,23 have been already identied.…”