Comparative analysis of Boron, nitrogen, and phosphorous doping in monolayer of semi-metallic Xenes (Graphene, Silicene, and Germanene) - A first principle calculation based approach

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

“…A negative value of E binding suggests stable molecular adsorption. 54 The Mulliken charge transfer is a reliable approach for determining the valence charge distribution in individual molecular systems and is well known for reliably estimating the charge transfer between interacting molecular systems. 55–61 The corresponding charge transfer ( Q transfer ) associated with molecular adsorption is determined from the Mulliken population calculation, 53 which is given by: Q transfer = Q NH 3 _isolated – Q NH 3 _adsorbed where Q NH 3 _isolated , and Q NH 3 _adsorbed are the Mulliken charges in an NH 3 molecule after and before binding in the NDI-PHE , respectively.…”

“…[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.…”

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

“…In this work, the authors have considered a 4 × 4 × 1 supercell of Gr unit cell for doping and gas sensing analysis. The 4 × 4 × 1 supercell [12] of Gr is made by repeating the Gr unit-cell in the in-plane direction and keeping a distance of 20 Å [44] in the out-of-plane direction in order to avoid artificial interactions with the periodic images of the monolayer without increasing the overall computational cost of the analysis. Different doped Gr configurations have been created by substitutionally doping TM atoms in the Gr lattice, making the doping percentage 3.125% in this work.…”

“…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].…”

Machine learning approach on the prediction of mechanical characteristics of pristine, boron doped and nitrogen doped graphene

“…Different methods have been proposed to get around this restriction and create an energy difference amongst the valence and conduction bands. An approach that is often used involves chemical alterations, for instance chemical doping of graphene with foreign atoms [16][17][18][19]. The greatest candidates for dopants will be boron and nitrogen because of their identical atomic sizes and related valence bonds with carbon [20].…”