Ab initio investigation of functionalization of titanium carbide TiC MXenes to tune the selective detection of lung cancer biomarkers.

Selected volatile organic compounds (VOCs), such as benzene (CH), cyclohexane (CH), isoprene (CH), cyclopropanone (CHO), propanol (CHO), and butyraldehyde butanal (CHO), in exhaled human breath can act as indicators or biomarkers of lung cancer diseases. Detection of such VOCs with low density would pave the way for an early diagnosis of the disease and thus early treatment and cure. In the present investigation, the density-functional theory (DFT) is applied to study the detection of the mentioned VOCs on TiCT MXenes, saturated with the functional groups T = O, F, S, and OH.

Ferromagnetism in Defected TMD (MoX, X = S, Se) Monolayer and Its Sustainability under O, O, and HO Gas Exposure: DFT Study.

Spin-polarized density-functional theory (DFT) has been employed to study the effects of atmospheric gases on the electronic and magnetic properties of a defective transition-metal dichalcogenide (TMD) monolayer, MoX with X = S or Se. This study focuses on three single vacancies: (i) molybdenum "V"; (ii) chalcogenide "V"; and (iii) di-chalcogenide "V". Five different samples of sizes ranging from 4 × 4 to 8 × 8 primitive cells (PCs) were considered in order to assess the effect of vacancy-vacancy interaction.

Gravity measurement to probe the depth of African-continental crust over a north-south profile: theory and modeling.

Based upon gravity measurements and calculations, the depth of the African continental crust is estimated. Taking as constraints the mass and radius of earth, and measured gravity, this theoretical method explores the use of gravitational potential to calculate the absolute gravity at three locations in Africa (e.g.

Magnetic single atom catalyst in CN to induce adsorption selectivity toward oxidizing gases.

Density functional theory (DFT) method is used to study the effect of single-atom catalyst (SAC) of Mn embedded in CN nanoribbon (CN-NR) on the adsorption properties as an attempt to achieve selectivity. Many gases (e.g.

Origins of Negative Differential Resistance in N-doped ZnO Nano-ribbons: Ab-initio Investigation.

The electronic transport in low-dimensional materials is controlled by quantum coherence and non-equilibrium statistics. The scope of the present investigation is to search for the origins of negative-differential resistance (NDR) behavior in N-doped ultra-narrow zigzag-edge ZnO nano-ribbons (ZnO-NRs). A state-of-the-art technique, based on a combination of density-functional theory (DFT) and non-equilibrium Green's function (NEGF) formalism, is employed to probe the electronic and transport properties.

Adsorption and splitting of H2S on 2D-ZnO(1-x)N(y): first-principles analysis.

We present a thorough analysis of molecular adsorption of a toxic gas, H2S, on pristine, defective and N-substituted 2D-ZnO using first-principles simulations within density functional theory and the parameterized form of van der Waals (vdW) interaction. We find that the binding of H2S with pristine 2D-ZnO is relatively weak (adsorption energy EA = -29 to -36 kJ mol(-1)) as it is mainly through the vdW interaction. However, substitutional nitrogen doping in 2D-ZnO leads to a drastic increase in the adsorption energy (EA = -152 kJ mol(-1)) resulting in dissociation of H2S molecules.

Origins of bandgap bowing in compound-semiconductor common-cation ternary alloys.

We present an investigation into the existence and origins of bandgap bowing in compound-semiconductor common-cation ternary alloys. As examples, we consider CdSe(x)Te(1-x) and ZnSe(1-x)Te(x) alloys. A calculation, based on the sp(3)s(*) tight-binding method including spin-orbit coupling within the framework of the virtual crystal approximation, is employed to determine the bandgap energy, local density of states and atomic charge states versus composition and valence-band offset.