arXiv subjects

Yash Pal

Publications and source records attributed to Yash Pal.

2 recordsLinked to original sources

arXiv2025

CrSe_2 and CrTe_2 Monolayers as Efficient Air Pollutants Nanosensors

Nanosensors are critical in environmental monitoring, industrial safety, and public health by detecting specific hazardous gases like CO, NO, SO_2, and CH_4 at trace levels. This study uses density functional theory (DFT) calculations to examine the gas-sensing capabilities of chromium diselenide (CrSe_2) and chromium ditelluride (CrTe_2) monolayers through their structural and electronic responses to gas adsorption. Adsorption energy analysis shows that Te vacancy-induced CrTe_2 (VTe-CrTe_2) exhibits the strongest binding with energies of -1.52, -1.79, and -1.61 eV for CO, NO, and SO_2, respectively. Similarly, CrSe_2 has its values of -1.13, -1.17, -0.90, and -1.12 eV for CO, NO, SO_2, and CH_2, respectively, indicating suitability for reversible sensing. This study also investigates how substitutional doping of Ge, Sb, and Sn influences the sensing mechanism of CrSe_2 and CrTe_2 monolayers. Density of states (DOS) analysis highlights notable electronic changes around the Fermi level, especially in VTe-CrTe_2 and Sb/Sn-doped CrTe_2, confirming their enhanced sensing abilities. Charge density difference analysis shows significant charge redistribution, with CrTe_2 experiencing stronger charge transfer effects than CrSe_2. Variations in electrostatic potential and work function further demonstrate the higher sensitivity of CrTe_2, particularly in its defective and doped forms, confirming its status as a superior material for gas sensing applications.

cond-mat.mtrl-sci↗

arXiv2023

Molybdenum Carbide MXenes as Efficient Nanosensors Towards Selected Chemical Warfare Agents

There has been budding demand for the fast, reliable, inexpensive, non-invasive, sensitive, and compact sensors with low power consumption in various fields, such as defence, chemical sensing, health care, and safe environment monitoring units. Particularly, an efficient detection of chemical warfare agents (CWAs) is of great importance for the safety and security of the humans. Inspired by this, we explored molybdenum carbide MXenes (Mo2CTx; Tx= O, F, S) as efficient sensors towards selected CWAs, such as arsine (AsH3), mustard gas (C4H8Cl2S), cyanogen chloride (NCCl), and phosgene (COCl2) both in aqueous and non-aqueous mediums. Our van der Waals corrected density functional theory (DFT) calculations reveal that the CWAs bind with Mo2CF2, and Mo2CS2 monolayers under strong chemisorption with binding energies in the range of -2.33 to -4.05 eV, whereas Mo2CO2 results in comparatively weak bindings of -0.29 to -0.58 eV. We further report the variations in the electronic properties, electrostatic potentials and work functions of Mo2CTx upon the adsorption of CWAs, which authenticate an efficient sensing mechanism. Statistical thermodynamic analysis is applied to explore the sensing properties of Mo2CTx at various of temperatures and pressures. We believe that our findings will pave the way to an innovative class of low-cost reusable sensors for the sensitive and selective detection of highly toxic CWAs in air as well as in aqueous media.

physics.comp-ph↗