Boron-doped graphene topological defects: unveiling high sensitivity to NO molecule for gas sensing applications.

Global air quality has deteriorated significantly in recent years due to large emissions from the transformation industry and combustion vehicles. This issue requires the development of portable, highly sensitive, and selective gas sensors. Nanostructured materials, including defective graphene, have emerged as promising candidates for such applications. In this work, we investigated the B-doped topological line defect in graphene as a sensing material for various gas molecules (CO, CO2, NO, and NH3) based on a combination of density functional theory and the non-equilibrium Green's function method. The electronic transport calculations reveal that the electric current can be confined to the line defect region by gate voltage control, revealing highly reactive sites. The B-doped topological line defect is metallic, favoring the adsorption of NO and NH3 over CO and CO2 molecules. We notice changes in the conductance after gas molecule adsorption, producing a sensitivity of 50% (16%) for NO (NH3). In addition, the recovery time for nitride gases was calculated for different temperatures and radiation frequencies. At 300 K the ultraviolet (UV) has a fast recovery time compared to the visible (VIS) one by about two orders of magnitude. This study gives an understanding of how engineering transport properties at the microscopic level (by topological line defect and chemical B-doping) leads to promising nanosensors for detecting nitride gas.

Site specific interactions of amino acids with (ZnO)12 cluster: Density functional approach.

The Stability and electronic properties of bio-hybrid molecules are investigated in the framework of the first-principles density functional theory. The site-specific interactions between (ZnO)12 nano-cluster and arginine/aspartic acid are investigated. There are partially ionic and covalent bonds between the interacting atoms, higher binding energy 8.86 eV is observed at -COOH site of arginine, and 7.60 eV at -CN site of aspartic acid during the interaction with a nano-cluster. Higher HOMO-LUMO gap 4.3 eV is found in arginine, and smaller 2.6 eV in a cluster, it becomes zero with -COOH site of arginine, and 0.8 eV at -CN site of aspartic acid during the formation of bio-hybrids, i.e. highly stable amino acids arg/asp-nano-cluster (ZnO)12 bio-hybrids are formed with small forbidden energy-gap. This study will support in the formation of drugs which will improve the response in wound healing, immune functioning in burn injuries, and in the treatment of bone dysfunction.HighlightsThe binding energy is higher in a bio-hybrid at -COOH site of Arg, and -CN site of Asp.HOMO-LUMO gap is higher in a pristine Arg (4.3 eV), smaller in a cluster (2.6 eV), zero gap in a bio-hybrid with -COOH site of Arg, smaller 0.8 eV at -CN site of Asp.Higher binding energy is found with the small forbidden energy-gap of bio-hybrid molecules.This study will support in the formation of drugs which will improve the response in wound healing, immune functioning in burn injuries, and in the treatment of bone dysfunction.Communicated by Ramaswamy H. Sarma.