Carbon Doping of Hexagonal Boron Nitride by Using CO Molecules

Abstract

The fabrication of carbon (C) doped hexagonal boron nitride (h-BN) has attracted more and more attention due to its widespread applications. A novel method of constructing custom-designed C doped h-BN via CO molecules interaction with the vacancy defect h-BN is demonstrated in this paper using density functional theory (DFT) calculations. The reaction process consists of the CO-vacancy recombination and extra O removal by CO; thus, C doped h-BN is formed without introducing additional defects. According to the population analysis, the charge transfer between CO and the defect h-BN is found to be important for the reaction. The proposed method is not only theoretically feasible but also has a relatively low reaction energy barrier, so the doping process can be easily achieved. Such a doping method provides a promising route toward on-demand tailoring of electrical and magnetic properties of diverse C doped BN nanostructures.

Extraction of kerogen from oil shale with supercritical carbon dioxide: Molecular dynamics simulations

“…These primarily electrostatic interactions have also been found in the Na-montmorillonite system [38]. To investigate the effect of the polarity of kerogen moieties on the extraction of the kerogen moieties with supercritical CO 2 , the dipole moments of the four molecules were calculated by the first-principle simulation; the details of the simulation have been reported in our previous work [50][51][52]. The dipole moments of [53,54].…”

Boron Nitride Nanostructures: Fabrication, Functionalization and Applications

“…The carbon atoms substituting boron atoms give rise to an unpaired electron and induce a local magnetic moment ( Figure a) . Constructing custom‐designed C doped h‐BN via interaction of CO molecules with vacancy defects in h‐BN has been demonstrated theoretically . Besides carbon, transition‐metal atoms are also good dopants for h‐BN to yield interesting electronic and magnetic properties, which depend on the dopant species (Figure b) and are tunable by electric field .…”

Repairing sulfur vacancies in the MoS2 monolayer by using CO, NO and NO2 molecules

“…33 Lu et al shown that the Se vacancy of the WSe 2 monolayer can be effectively repaired by O atoms and the conductivity and photoconductivity of the material can be enhanced by two order-of-magnitude compared with the untreated sample. Based on the first-principles calculation, the repairing atomic vacancy for the low-dimensional materials has been theoretically explored previously for graphene 34,35 and boron nitride [36][37][38] . 19 The above studies suggest that the chalcogen vacancies in TMDs may be able to be repaired by using external molecules.…”

“…19 The above studies suggest that the chalcogen vacancies in TMDs may be able to be repaired by using external molecules. 38 In this study, the repairing process of the MoS 2 monolayer containing single S vacancies has been theoretically investigated by the adsorption of CO, NO and NO 2 molecules. For example, Wang et al studied the healing of the C vacancy and the N doping in graphene by CO and NO molecules, respectively.…”