In view of the numerous environmental hazards and health challenges linked to sulfur (iv) oxide (SO2), an indirect greenhouse gas, and the resultant need to develop efficient gas nanosensor devices, this research had as its principal focus on the theoretical evaluation of the gas sensing potential of metals: Ag, Au and Cu functionalized silicon-doped quantum dots (Si@QD) for the detection and adsorption of SO2 gas investigated using the first-principles density functional theory (DFT) computation at the B3LYP-D3(BJ)/def2-SVP level of theory. Eight (8) possible adsorption modes: SO2_O_Si@QD, SO2_O_Ag_Si@QD, SO2_O_Au_Si@QD, SO2_O_Cu_Si@QD, SO2_S_Si@QD, SO2_S_Ag_Si@QD, SO2_S_Au_Si@QD, and SO2_S_Cu_Si@QD were considered based on SO2 interactions with the studied materials at the -S and -O sites of the SO2 molecule. The counterpoise correction (BSSE) showed that five of the eight interactions had favorable Ead + BSSE values ranging from -0.31 to -1.98 eV. All the eight interactions were observed to be thermodynamically favorable with ΔG and ΔH ranging from -129.01 to -200.24 kcal/mol and -158.26 to -229.73 kcal/mol respectively. Results from the topology analysis reveal that van der Waals forces occurred the greatest at the gas-sensor interphase while SO2_S_ Cu_Si@QD is predicted to have the highest sensing potency based on the conductivity and recovery time estimations. These results confirm the potential efficient feasibility of real-world device application of the metals (Ag, Au, Cu) functionalized Si-doped QDs. 

Molecular simulation of Cu, Ag, and Au-decorated Si-doped graphene quantum dots (Si@QD) nanostructured as sensors for SO2 trapping

Controllable repairing the vacancy-defects of BC3 monolayers is significantly important for their fundamental investigations and various applications. We performed first-principles calculations to present a promising strategy of controllable repairing of monovacancies in BC3 monolayer using CO and BF molecules. Two-step repairing process of C monovacancy was performed, the first of which is exposure to CO molecule that provides a C atom to fill the C vacancy, and the second step is removing the extra O atom on the BC3 monolayer via interacting with another CO molecule. In this case, a physisorbed CO2 molecule is formed and leaves the pure BC3 monolayer. However, a three-step repairing procedure for B monovacancy using BF molecule was explored, the first two steps of which are very akin to the case of C monovacancy, but the difference is the chemisorption of the BF2 molecule on the pure BC3 monolayer. We thus explored the third step to remove the BF2 molecule using heating method. At 600 K, BF2 molecule can desorb rapidly from the BC3 monolayer, while whose structural integrity remains. Our study reveals useful insight into the synthesis of perfect BC3 monolayers and presents a proposed strategy for repairing the single vacancies in BC3 monolayers. 

Controllable repairing the single vacancies of BC3 monolayer using CO and BF molecules: A first-principles study

Controllable Repairing the Single Vacancies of Bc3 Monolayer Using Co and Bf Molecules: A First-Principles Study

C3B Monolayer is a typical graphene-like two-dimensional material, which has been successfully prepared experimentally. Here, we use the density functional theory to study the structural stability, electronic properties and physical regulation effects of its armchair-edged nanoribbons. The results show that, for the bare-edged nanoribbons, if the ribbon edges are composed of C atoms completely(AA-type), their electronic phase is a semiconductor; When both ribbons edges consist of C and B atoms (BB-type)jointly, their electronic phase is a metal; If one edge of the ribbon is composed of C atoms and the other edge is composed of B and C atoms (AB-type), their electronic phase also is a metal. This suggests that the B atom locating at the ribbon edge plays a decisive role in nanoribbons to be a metal or semiconductor. While for the H-terminated nanoribbons, they are all direct or indirect band-gap semiconductors. The carrier mobility of H-terminated nanoribbons is generally lower than that of bare-edged nanoribbon, which is closely related to their larger effective mass and higher deformation potential values. Meanwhile, it is found that the semiconducting nanoribbons are very sensitive to physical regulation, especially under applied compressive strain and external electric field, the band gap of the nanoribbons becomes significantly smaller, which is favorable to the absorption of light energy and developing novel optical devices.

https://wulixb.iphy.ac.cn/pdf-content/10.7498/aps.72.20222434.pdf

Armchair-edged C3B Nanoribbons:Structural Stability, Electronic Properties and Physical Modulation Effects

Adopting the first-principles calculation method based on density functional theory, we investigate the electronic and optical properties of alkali atoms (Li, Na and K) and oxygen (O) atoms adsorption of doped graphene nanoribbons. We further inspected the differential charge density, energy band structure, partial state density, electron energy loss spectrum, as well as the valence electron state of impurity atoms. The results revealed the significant effect of Li, Na and K atoms on the graphene nanoribbons, presenting n-type direct band gap degenerate semiconductors with the band gap values of 0.438, 0.529 and 0.494 eV, respectively. An increase in the adsorption of O in turn changed the materials into p-type direct band gap degenerate semiconductors with the band gap values of 0.573, 1.011 and 0.967 eV, respectively. Partial charge density demonstrated a charge migration between the atoms, resulting in a certain change in the electronic properties of the materials. Additionally, the hybridization and local effects of the adsorbed atoms and C atoms resulted in the promotion of the electronic properties near the Fermi level to be significantly modulated.

Modulation on electronic doping of graphene nanoribbons using alkali and oxygen atoms adsorption

Density functional theory calculations were performed to explore the interaction of gas molecules, including SO2 and SO3 with Na-functionalized C3B monolayers. Firstly, the electronic and geometric properties of Na-adsorbed C3B monolayers were examined to search for the most stable metal functionalized C3B based systems. The Na adatoms prefer the hollow site of the C-hexagon of C3B monolayer. Based on the charge density difference calculations, the electronic densities were depleted on the adsorbed Na metals. Thus, the adsorbed Na metals behave as charge donors. Contrary to the pure C3B monolayer with semiconducting property, the Na-adsorbed systems represent metallic character. The considered SO2 and SO3 gas molecules were adsorbed on the metal site of Na-functionalized C3B nanosheets through weak chemical bonds, which indicates the promising media for gas sensing and adsorption. The effects of van der Waals (vdW) interactions were taken into account for the adsorption of gas molecules on the considered C3B sheets. Thus, our results showed that Na-functionalized C3B sheet is a suitable material for gas sensing in the environment.

Enhanced SOx sensing performance of BC3 nanosheets functionalized with Na atoms: A first-principles study

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Enhanced SOx sensing performance of BC3 nanosheets functionalized with Na atoms: A first-principles study