Analysis of the SO Adsorption on Boron, Nitrogen, and Phosphorous Doped Monolayer Silicene-A First Principle Study

Influence of ‘period four’ transition metal doping in graphene on adsorption and transduction characteristics for CO gas- A detailed ab-initio perspective

“…Grimme DFT-D3 correction is incorporated while optimizing and analyzing various gas-host configurations, which takes care of van-der-Waals (vdW) interaction between the gas molecule and host lattice, avoiding errors while calculating the characteristic properties of gas-host systems. Finally, when two subsystems, such as the host lattice and the gas-molecule, are involved, the inherent incompleteness of the Linear Combination of Atomic Orbitals (LCAO) basis results in the Basis Set Superposition Error (BSSE) [15,45]. This results in an overestimation of adsorption energy.…”

“…This results in an overestimation of adsorption energy. Therefore, Counterpoise (CP) correction is utilized for nullifying BSSE when calculating the energetics of different gas-host configurations [15,45]. Initially, the structural stability of individual doped Gr crystals has been calculated from the cohesive energy (E Cohesive ), which is defined as the additional energy gained by the crystal atoms when they are arranged periodically in the form of a crystal compared to when the atoms are in an isolated condition.…”

“…Furthermore, suitable surface modifications like introducing dopants in the crystal matrix of Gr and other similar Xenes have been shown to significantly improve their electrical characteristics and structural stability and augment their sensing behavior by suitably tuning the surface chemistry [12][13][14][15][16]. Chemical doping of Gr has been shown to alter the behavior of Gr for its applicability in various fields, including gas-sensing, energy storage, solar cells, photo-detectors, and other optoelectronic applications [16].…”