We investigated systematically adsorption behaviors, electronic and gas-sensing properties
of SF 6 decomposed gases, ie, H 2 S, SO 2, HF, SOF 2 and SO 2 F 2, on the C 3 N 4 …

Recent research used a method called density functional theory (DFT) to examine how a
thin layer of 2-dimensional Transition metal dichalcogenide (TMDC) WTe 2 monolayer (ML) …

We investigated the structural, electronic, adsorption, and magnetic properties of 3d
transition metals (TMs), including Ti, V, Cr, Mn, Fe, Co, Ni, and Cu, adsorbed on B 4 C 3 …

Since acetone gas sensors play a key role in air monitoring and non-invasive diagnosis of
diabetes, the realization of high-performance acetone gas sensors is highly important. In this …

Nanomaterial-based room temperature gas sensors are used as a screening tool for
diagnosing various diseases through breath analysis. The stable planar structure of boron …

The gas sensing behavior of different gas molecules was investigated by means of First-
principles calculations based on density-functional theory. Due to the unique properties of …

There is a huge demand for highly selective and sensitive chemi-resistive gas-sensors for
different applications in the IoT-based modern era. Since the metal oxides chemi-resistive …

The DFT method was used to explore the photovoltaic properties of nitrogen-and
phosphorus-doped boron carbide quantum dots (BC 3 QDs). Results showed chemical …

Recently, the two-dimensional semiconductor C 3 B monolayer has attracted much attention
owing to its excellent physical, optical, and electronic properties. In this work, the origin of …

CO 2 capture and storage on active porous materials have been widely proposed in recent
years as an efficient solution to adverse effects of this greenhouse gas. However, finding …