DFT Outlook on Surface Adsorption Properties of Nitrobenzene on Novel Red Tricycle Arsenene Nanoring
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DFT Outlook on Surface Adsorption Properties of Nitrobenzene on Novel Red Tricycle Arsenene Nanoring R. Bhuvaneswari1 · V. Nagarajan1 · R. Chandiramouli1 Received: 2 March 2020 / Accepted: 18 June 2020 © Springer Science+Business Media, LLC, part of Springer Nature 2020
Abstract The volatile organic compound, nitrobenzene (NB) is made to interact with the primary material, Red-Tricycle-Arsenene (red-T-As) nanoring at four global minima sites (bridge, hollow, valley and ring-sites) by employing density functional theory method. The structural sturdiness of the primary material is evidenced with the cohesive conformation energy of – 3.462 eV/atom. Furthermore, the electronic fingerprints of the pristine and NB surface-assimilated red-T-As nanoring like the energy-gap based Band-Structure and Projected Density of States (PDOS) spectrum along with electron difference density are reckoned. In addition, the adsorption features of NB on red-T-As nanoring, namely, the Bader charge transfer, binding energy, and average energy gap variation are determined. The ciphered attributes articulate the utility of red-tricyclearsenene nanoring as an efficient chemi-resistor to detect nitrobenzene.
Electronic supplementary material The online version of this article (https://doi.org/10.1007/s10904-020-01633-3) contains supplementary material, which is available to authorized users. * R. Chandiramouli [email protected] 1
School of Electrical & Electronics Engineering, SASTRA Deemed University, Tirumalaisamudram, Thanjavur 613 401, India
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Vol.:(0123456789)
Journal of Inorganic and Organometallic Polymers and Materials
Graphic Abstract
Keywords Arsenene · Nanoring · Nitrobenzene · Energy gap · Binding energy
1 Introduction When two-dimensional (2D) semiconductor sheets are subjected to strain, ring-type nanostructures are obtained that can be employed in the diverse domain of nanoelectronics [1–4]. The noble flexibility of the nanoring is one of the admirable attributes of 2D nanomaterials that act as a boon for its employability in optoelectronic devices. The novel ability of nanoring to be utilized in the field of chemical nanosensors can be witnessed from the work of Yong et al. [5], where the authors have investigated the capability of Zn12O12-based nanowire to sense the presence of environmental gases like S O2, CH4, O2, CO, N O2, CO2, H2, NO, and NH3. After a detailed investigation, the authors have concluded the detecting capacity of Z n12O12-based nanowire towards NO2 and NO. Among the predicted 2D nanomaterials, we concentrate on the monolayer of arsenic—Arsenene which is found to possess commanding carrier mobility and broadened band gap. The semi-metallic (bulk crystal) to indirect band gap (monolayer) conversion is observed by Zhang et al. [6] in addition to the indirect-to-direct band gap transformation that happens upon the application of strain (4–12%). The exertion of strain to the 2D arsenene makes
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the material more suitable for optoelectronic applications. Moreover, the level o
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