Orchestrating the impact of antisites and vacancy defects on the elastic and optoelectronic properties of boron arsenide.

Context: Cubic boron arsenide (c-BAs), a semiconducting material with ultra-high thermal conductivity and carrier mobilities, has been studied using first-principles calculation. This study examined the elastic and optoelectronic properties of c-BAs. The challenge of subphase boron (B) formation in bulk form owing to the volatile nature of arsenic (As) makes it mandatory to calculate its optoelectronic properties, by producing vacancies and antisite defects with B (As atom on a B site) and As (B atom on an As site).

Molecular modeling and simulation of transition metal-doped molybdenum disulfide biomarkers in exhaled gases for early detection of lung cancer.

Background: The presence of volatile organic compounds (VOCs) in the exhaled breath of lung cancer patients is the only available source for detecting the disease at its initial stage. Exhaled breath analysis depends purely on the performance of the biosensors. The interaction between VOCs and pristine MoS is repulsive in nature.

Modulating Optoelectronic and Elastic Properties of Anatase TiO for Photoelectrochemical Water Splitting.

Titanium dioxide (TiO) has been investigated for solar-energy-driven photoelectrical water splitting due to its suitable band gap, abundance, cost savings, environmental friendliness, and chemical stability. However, its poor conductivity, weak light absorption, and large indirect bandgap (3.2 eV) has limited its application in water splitting.

Molecular Modelling of Optical Biosensor Phosphorene-Thioguanine for Optimal Drug Delivery in Leukemia Treatment.

Thioguanine is an anti-cancer drug used for the treatment of leukemia. However, thioguanine has weak aqueous solubility and low biocompatibility, which limits its performance in the treatment of cancer. In the present work, these inadequacies were targeted using density functional theory-based simulations.

Tuning the optoelectronic properties of hematite with rhodium doping for photoelectrochemical water splitting using density functional theory approach.

Hematite (FeO) is one of the best candidates for photoelectrochemical water splitting due to its abundance and suitable bandgap. However, its efficiency is mostly impeded due to the intrinsically low conductivity and poor light absorption. In this study, we targeted this intrinsic behavior to investigate the thermodynamic stability, photoconductivity and optical properties of rhodium doped hematite using density functional theory.

A fundamental understanding of catechol and water adsorption on a hydrophilic silica surface: exploring the underwater adhesion mechanism of mussels on an atomic scale.

Mussels have a remarkable ability to bond to solid surfaces under water. From a microscopic perspective, the first step of this process is the adsorption of dopa molecules to the solid surface. In fact, it is the catechol part of the dopa molecule that is interacting with the surface.