M.S. Jyothi

TL;DR: In this article, the authors investigated the electronic features and structural firmness of θ-phosphorene nanosheet (TPNS) based on density functional theory, and concluded that the semiconducting nature of TPNS with an energy band gap of 1.326 eV supports its use as a base substrate to adsorb toxic blood agents, such as HCN and ClCN.

TL;DR: In this article, the geometric stableness and electronic properties of square-octagon arsenene nanosheet (O-AsNS) were studied in the density functional theory framework.

TL;DR: In this article, β-bismuthene nanosheet (β-BiNS) is used as a base substrate to adsorb two volatile organic vapors evolved from sewer headspace, namely, benzyl alcohol (BA), and 2-methyldecalin (MD).

TL;DR: In this paper, the BC6N monolayer with single vacancy (MV) and Stone-Wales (SW) defects was investigated to fully exploit the possibilities of the BC 6N monoline as a NH3 gas sensor.

TL;DR: In this article, the adsorption properties of chloropicrin and phosgene (both choking agents) on kagome phosphorene nanosheet were investigated.

TL;DR: In this article, the sensing results reveal the physisorption of analytes at the triangular portion of graphdiyne surface, showing that GA shows the highest interaction energy of −16.31 kcal/mol.

TL;DR: In this article, the performance of 5-8 defect induced Phosphorene nanosheet towards volatile organic compounds (OOCs) was investigated with the content of density functional theory calculations.

TL;DR: In this article, the geometric firmness of square octagon phosphorene nanosheet (so-P-ns) was established and the interaction behavior of o-ethyltoluene (OET) and phenyl propane (PP) was investigated based on density functional theory framework with B3LYP-D3 level of theory.