Structural stability and electronic properties of carbon-boron nitride compounds

Abstract

First-principles calculations have been used to investigate the structural and electronic properties of boron ternary graphite-like monolayers (BCN), using pseudopotential method within density functional theory. Particular emphasis was focused on the effect of composition and atomic arrangement on the structural stability and electronic properties in a 32-atom unit cell. The analysis of the band structures, density of states, total and formation energies reveal that: i) the B3N3C2 graphite-like monolayers have the lowest formation energy among many BC2N monolayers because of the smallest number of the B-C and C-N bonds, and ii) depending on the atomic arrangement, the BCN monolayers behave as a semiconductor or metal, with band gap energy ranging from 0 to 2.45 eV. In addition, our calculations confirm that the stable structure of boron ternary monolayers (BCN) is formed by increasing the number of both C-C and B-N bonds, and independent of the unit cell size.

Synthesis, Structure, and Properties of Single‐Walled Carbon Nanotubes

“…[110][111][112][113][114][115][116][117][118] It is also predicted that the as-formed doped multi-element nanotubes are more amenable than pure CNTs to certain types of application because their properties are much less dependent on the specific nanotube geometry. [105][106][107][110][111][112][113][114][115][116][117][118] Take the ternary B x C y N z nanotubes, for instance: band-structure calculations revealed that they may display semiconducting properties intermediate between CNTs and dielectric BN nanotubes, and the bandgaps are determined largely by the tube chemical compositions rather than their diameters and chiralities. [105][106][107] It is known that pure CNTs can exhibit a range of behavior, varying between metallic and semiconducting, that depends sensitively on the tube diameters and chiral angles, the control of which remains a formidable challenge in all of the existing formation methods.…”

TOWARDS THE SINGLE-WALLED B- AND/OR N-DOPED CARBON NANOTUBES

“…58 In the case of the ternary B x C y N z nanotubes, the situation is a little more complicated when considering both the B and N dopants withinin the nanotube C lattices. There are two types of atom distribution that have ever been predicted: one belief assumes that the B, C and N species are randomly and homogeneously distributed in the tube shells with a ternary B-C-N bonding nature, [8][9][10] whereas the other belief proposed the existence of a phase separation of the C-rich and BN-rich domains. [59][60][61] In the latter case, the C/BN phase separation would result in the formation of heterojunctions, supperlattices or quantum dots, and even the formation of the so-called "sandwich-like" structures consisting of the separated pure C and BN shells.…”

“…[8][9][10][11][12][13][14][15][16] It is also predicted that the as-formed multi-elements, doped nanotubes are more amenable than pure CNTs to certain types of applications because their properties are much less dependent on the specific nanotube geometry. [3][4][5][8][9][10][11][12][13][14][15][16] Take the ternary B x C y N z nanotubes for instance, band structure calculations have revealed that they may display semiconducting properties intermediated between CNTs and dielectric BN nanotubes, and the bandgaps are determined largely by the tube chemical compositions rather than their diameters and chiralities. [3][4][5][7][8][9][10] It is well known that the pure CNTs exhibit a variety of metallic and semiconducting behaviors, depending sensitively on the tube diameters and chiral angles whose control remains a formidable challenge for all existing synthetic techniques.…”

“…[20][21][22][23] Also note that the SWNT structures, rather than MWNTs, have been the basis for a large body of theoretical studies and predictions concerning the B-and/or N-doped CNTs. [7][8][9][10][11][12][13][14][15] To experimentally validate (or not) those theoretical predictions, the doped SWNTs and their behaviors are preferred due to an overlap with the theoretical modeling.…”

Density functional theory calculations of the carbon nanotube based P–N junction by substitution of carbon atoms with B, N, Ge and Sn

“…Hence design structure, as shown in Fig. 1(g) which holds 10 Sn atoms, has the smallest |DG-f | value [20].…”