Carbon monoxide adsorption on different sub-lattice sites of nitrogen and phosphorous doped and Co-doped germanene- 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

“…This study utilized a commercially available Synopsys Quantum ATK with a Virtual Nano lab (VNL) package for all the density functional theory-based ab-initio simulations. A linear combination of atomic orbital (LCAO) with a double-zeta polarized basis set in conjunction with a density mesh cut-off energy of 125 Hartree with a Monkhorst-Pack grid of 3 × 3 × 1 is utilized to sample the Brillouin zone [13,23].…”

“…This work uses the Generalized gradient approximation (GGA) coupled with Purdew Burke and Ernzerhof (PBE) function to calculate the energetics, electronic and structural properties. LBFGS (Limited Memory Broyden Fletcher Goldfarb Shanno) algorithm with GGA-PBE using pressure and force tolerances of 0.0001 eV Å 3 and 0.01 eV/ Å, respectively, is utilized for geometrically optimizing various doped Gr configurations [12,13,23]. 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.…”

“…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. The cohesive energy expression is shown below [12,13,23,[46][47][48]:…”

“…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].…”

Site-specific ammonia adsorption and transduction on a naphthalimide derivative molecule – a complementary analysis involving ab initio calculation and experimental verification

“…[9][10][11][12][13] In this context, recently, small molecules have drawn significant research interest for high-performance and low-cost optical and electrochemical gas sensor design. 4,[14][15][16][17][18][19][20][21] Contrary to nanomaterials, a small molecular probe can be easily synthesized under mild conditions from low-cost precursor materials in a controlled manner. [22][23][24] Moreover, owing to high structural diversity with chemically tunable electronic/optical properties, these molecular probes demonstrate high sensitivity as well as selectivity stemming from their analyte-specific binding sites.…”