Isoelectronic analogues of graphene: the BCN monolayers with visible-light absorption and high carrier mobility

Abstract

By employing particle-swarm optimization (PSO) and first-principles computations, we theoretically predicted five stable phases of graphene-like borocarbonitrides (g-BCN) with the stoichiometric ratio of 1:1:1 and uniformly distributed B, C, N atoms, which are the isoelectronic analogues of graphene. These g-BCN monolayers are effectively stabilized by their relatively high proportion of robust C-C or B-N bonds and strong partial ionic-covalent B-C and C-N bonds within them, leading to pronounced thermal and kinetic stability. The visible-light absorption and high carrier mobility of the investigated g-BCN monolayers indicate their possible applications in high-efficiency photochemical processes and electronic devices. Our computations could provide some guidance for designing the graphene-like materials with earth-abundant elements, as well as some clues for the experimental synthesis and practical applications of ternary BCN nanosheets.

A First‐Principles Study of Boron‐Doped BC2N Sheet as Potential Anode Material for Li/Na‐Ion Batteries

“…The varying stoichiometric compositions in B x C y N z make them possess the complementary properties of graphene and h‐BN sheet . As a result, B x C y N z give great opportunities for potential applications in supercapacitors, electrocatalysts, sensors, field‐effect transistors, photodetectors . In addition, B x C y N z as anodes for LIBs/NIBs have been considered to be superior to graphene because the introduction of the B and N atoms can enhance the interaction between the carbon matrix and Li/Na atoms .…”

Outstanding strength, optical characteristics and thermal conductivity of graphene-like BC3 and BC6N semiconductors

“…This similarity raises questions concerning the stability and material properties of graphene-like boron carbide 2D nanostructures. In general, graphene-like materials made from B, C and N show very attractive physical and chemical properties [46,47,48,49,50,51]. Interestingly, more than a decade before the synthesis of C 3 N nanomembranes [31], BC 3 layered sheets have been experimentally realized by Tanaka et al via epitaxial growth on NbB 2 surfaces [52].…”

Theoretical studies on the BC2N monolayers with promising photoelectronic characteristics and remarkable environmental stabilities

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In this study, density functional theory calculations were performed to investigate the geometric structures, thermodynamic and mechanical stabilities, electronic, and optical properties of two BC 2 N monolayers with honeycomb structure. [2][3][4][5] Up to present, there are numerous strategies to obtain 2D photocatalysts, among which two methods are usually used to gain graphene-like or graphene based photocatalysts. Also, ab initio molecular dynamics simulations with considering the O 2 and H 2 O molecule were carried out, which suggest that the crystal structures of both BC 2 N monolayers can be well maintained in the moisture-laden air filled with O 2 molecules at 800 K. Accordingly, these BC 2 N monolayers with promising photoelectronic characteristics and environmental stability could be utilized as metal-free visible-light-driven photocatalysts in high-temperature environment with moisture and oxygen, which is worthy of being further investigated in experimental and theoretical studies.

absorption, carrier mobility, environmental stability, photocatalyst, thermodynamic stability

| INTRODUCTION

Since the discovery of photocatalysts, a great deal of studies has been performed to investigate the electronic and structural properties of these materials.

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