First principle insight into co-doped MoS2 for sensing NH3 and CH4
نویسندگان
چکیده
In this work we present the atomistic computational study of adsorption properties Co doped MoS2 adsorbed ammonia (NH3) and methane (CH4). The distance, energy (Ead), charge transfer (Qt), bandgap, Density States (DOS), Projected (PDOS), transport properties, sensitivity recovery time have been reported. diffusion property system was calculated using Nudge Elastic Band (NEB) method. results depict that after suitable doping on monolayer decreases resistivity makes it more for application as a sensor. After adsorbing NH3 CH4, DOS PDOS become enhanced. CH4 are -0.9 eV -1.4 eV. reaction is exothermic spontaneous. I-V curve shows linear increase in current up to 1.4 V 2 V, respectively, then rapid decline increasing few volts. based sensor has better relative resistance state, indicating can be employed were 124 % 360.5 %, at V. With 0.01s, fastest. high-temperature condition/environment, potential adsorb gas molecules. According NEB, molecules lowest barrier compared Our indicate interlayer an effective method producing monolayers use spintronics materials.
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ژورنال
عنوان ژورنال: Facta universitatis. Series electronics and energetics
سال: 2022
ISSN: ['0353-3670', '2217-5997']
DOI: https://doi.org/10.2298/fuee2201043c