Borospherene molecular junction-based sensor for detecting radium and radon in water
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Borospherene molecular junction-based sensor for detecting radium and radon in water Jupinder Kaura), Ravinder Kumar, Rajan Vohra, Ravinder Singh Sawhney Department of Electronics Technology, Guru Nanak Dev University, Amritsar, Punjab 143005, India a) Address all correspondence to this author. e-mail: [email protected] Received: 14 May 2020; accepted: 16 July 2020
The capability of borospherene to detect radioactive pollutants (radon and radium) is investigated utilizing density functional theory and nonequilibrium Green’s function regime. The quantum transport is evaluated by calculating the density of states, chemical potential, transmission and molecular energy spectra, highest occupied molecular orbital (HOMO)–lowest unoccupied molecular orbital (LUMO) gap, electron densities, current–voltage curve, and differential and quantum conductance. LUMO-mediated transmission is observed in all the cases. The conduction considerably declines in B40 molecular junction doped with radioactive pollutants in comparison to pure B40 molecular junction. This decrease in conduction is due to reduced electron density and higher chemical potential in doped B40 junctions. Due to different values of current and differential conductance, we propose utilization of B40 in detecting the presence of radioactive pollutants in underground water. Also, all molecular junctions assay lifting of Coulomb blockade at equilibrium state; thus, these devices can be effectively utilized in single-electron transistor applications.
Introduction The era of industrial revolution has brought great advancement in the arena of science and technology and has completely changed the lives of human beings. Although the advent of industrial goods has proved to be a boon to the society, yet it has also increased the levels of pollution in the environment. Everyday tones of wastes from the industries are dumped into the water bodies like lakes, rivers, ponds, and oceans, thus posing great threat to the aquatic flora and fauna. In recent times, advances in nuclear technology have also led to increase in the concentrations of radioactive pollutants in the environment. These radioactive pollutants seep through the surface into the ground water and have been enlisted as one of the major pollutants of underground water. Thus, it has become extremely essential to identify such materials which can be used to devise nanosensors with the high level of sensitivity, stability, and less power consumptions. Thus, in the present study, we propose a highly sensitive sensor based on all boron fullerene B40 to detect the presence of radioactive pollutants like radium and radon in drinking water. B40 is a highly stable molecule which was amalgamated in the year 2014 by Zhai et al. [1]. B40 fullerene, also called borospherene or all-boron fullerene, possesses D2d symmetry
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with a structure analogous to Chinese red lantern and a highest occupied molecular orbital (HOMO)–-lowest unoccupied molecular orbital (LUMO) gap of 3.13 eV. It incl
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