Browsing by Author "Vinturaj, V."

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    A DFT study of the adsorption behavior and sensing properties of CO gas on monolayer MoSe2 in CO2-rich environment
    (Springer Science and Business Media Deutschland GmbH, 2024) Vinturaj, V.; Yadav, A.K.; Singh, R.; Garg, V.; Bhardwaj, R.; Ajith, K.M.; Pandey, S.K.
    Context: Carbon monoxide, also known as the “silent killer,” is a colorless, odorless, tasteless, and non-irritable gas that, when inhaled, enters the bloodstream and lungs, binds with the hemoglobin, and blocks oxygen from reaching tissues and cells. In this work, the monolayer MoSe2-based CO gas sensors were designed using density functional theory calculation with several dopants including Al, Au, Pd, Ni, Cu, and P. Here, Cu and P were found to be the best dopants, with adsorption energies of −0.67 eV (Cu) and −0.54 eV (P) and recovery times of 1.66 s and 13.8 ms respectively. Cu conductivity for CO adsorption was found to be 2.74 times that of CO2 adsorption in the 1.0–2.26 eV range. P displayed the highest selectivity, followed by Pd and Ni. The dopants, Pd and Ni, were found suitable for building CO gas scavengers due to their high recovery times of 9.76 × 1020 s and 2.47 × 1011 s. Similarly, the adsorption of CO2 on doped monolayer MoSe2 was also investigated. In this study, it is found that monolayer MoSe2 could be employed to create high-performance CO sensors in a CO2-rich environment. Method: The electrical characteristics of all doped MoSe2 monolayers are obtained using a DFT calculation with the PBE-GGA method from the Quantum ESPRESSO package. The self-consistent field (SCF) computations were performed using a 7 × 7 × 1 k-point grid and a norm-conserving pseudo potential (NCPP) file. To determine electrical conductivity, the semi-classical version of Boltzmann transport theory, implemented in the Boltz Trap code, was used. © The Author(s), under exclusive licence to Springer-Verlag GmbH Germany, part of Springer Nature 2024.
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    Comprehensive Modeling of High-Performance All-Inorganic Cs2TiBr6-Based Perovskite Solar Cells
    (John Wiley and Sons Inc, 2024) Kumar, S.; Thiyyakkandy, J.; Yadav, A.K.; Vinturaj, V.; Garg, V.; Prabhu, S.; Pandey, S.K.
    The perovskites are desirable materials for photovoltaic and other renewable green energy technologies. Lead-based perovskite solar cells (PSC) have recently gained considerable attention due to the abrupt rise in power conversion efficiency, but lead's well-known toxicity prevents its large-scale commercialization. One compelling option is Cs2TiBr6, which offers a nontoxic alternative. Herein, the electronic and optical characteristics of Cs2TiBr6 absorber material using density functional theory employing the WIEN2K tool are investigated. The energy band structure of Cs2TiBr6 shows an indirect bandgap of 2.2 eV. Additionally, optical properties are calculated, and the suitability of this material as an absorber for indoor and outdoor photovoltaic devices is investigated. The Cs2TiBr6 material has a peak absorption coefficient of 39.57 × 104 cm−1 and optical conductivity of 1.98 × 1015s−1, demonstrating its suitability as an absorber material. After that, a PSC is modeled using SCAPS-1D by using the computed parameters. The performance of the modeled perovskite is enhanced by optimization of various parameters, resulting in the achievement of a high-performance Cs2TiBr6-based PSC, boasting a power conversion efficiency of 19.9% for air mass AM1.5 G spectra and power conversion efficiency of 16.76% for light emitting diode and 17.18% for incandescent light for indoor light conditions. © 2024 Wiley-VCH GmbH.