Abstract
A first-principles study was performed to investigate the adsorption properties of gas molecules (CO, CO2, NO, and NO2) on carbon- (C-), nitrogen- (N-), and oxygen-doped (O) borophene. The adsorption energies, adsorption configurations, Mulliken charge population, surface work functions, and density of states (DOS) of the most stable doped borophene/gas-molecule configurations were calculated, and the interaction mechanisms between the gas molecules and the doped borophene were further analyzed. The results indicated that most of the gas molecules exhibited strong chemisorption at the VB site (the center of valley bottom B–B bond) of the doped borophene (compared to pristine borophene). Electronic property analysis of the C-doped borophene/CO2 and the NO2 adsorption system revealed that there were numerous charge transfers from the C-doped borophene to the CO2 and NO2 molecules. This indicated that C-doped borophene was an electron donor, and the CO2 and NO2 molecules served as electron acceptors. In contrast to variations in the adsorption energies, electronic properties, and surface work functions of the different gas, C-, N-, and O-doped borophene adsorption systems, we concluded that the C-, N-, and O-doped borophene materials will improve the sensitivity of CO, CO2, and NO2 molecule; this improvement of adsorption properties indicated that C-, N-, and O-doped borophene materials are excellent candidates for surface work functions transistor to detect gas molecules.
Highlights
Graphene is a new two-dimensional nanomaterial that was first prepared in 2004 by Novoselov et al [1] using mechanical exfoliation
By analyzing the adsorption energy, adsorption configuration, Mulliken charge population, work functions, and density of states (DOS) of gas molecules on doped borophene, we concluded that the C, N, and O-doped borophene materials may be excellent candidates for gas detection applications
T, TB, V, and VB denoted the top site of the boron atom, the top-bridge site, the valley bottom of the boron atom, and the valley bottom-bridge site, respectively (Figure 1). e C, N, and O-doped atoms were substituted at the T-site or V-site with the boron atom in borophene. e small gas molecules were positioned vertically in the four highly symmetrical adsorption sites of doped borophene, and the best adsorption sites and adsorption energies were obtained after structural optimization. e adsorption energy of the small gas molecules on C, N, and O-doped borophene was defined by
Summary
Graphene is a new two-dimensional nanomaterial that was first prepared in 2004 by Novoselov et al [1] using mechanical exfoliation. The structures, properties, and applications of new two-dimensional monolayer materials have become some of the most interesting areas of study. Ese properties make borophene suitable for various applications, such as alkali metal ion batteries [9, 10], hydrogen storage [11, 12], supercapacitors [13], and gas molecule sensors [14,15,16,17]. Us, studies on the adsorption and detection of harmful gases are important, and the development of new harmful gas sensors with high sensitivity and fast response is gaining significant attention. Studies have shown that 2-Pmmn two-dimensional borophene possesses an extraordinary wrinkled geometry [2], excellent surface-to-volume ratio, and anisotropic electronic properties, suggesting that the charge states and work functions of borophene could be modified by gas molecule adsorption, allowing it to be used in sensors and gas detection.
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