Date of Award

28-8-2024

Document Type

Thesis

School

School of Electrical & Electroncis Engineering

Programme

Ph.D.-Doctoral of Philosophy

First Advisor

Dr.R.Chandiramouli

Keywords

Chemi Resistive Sensor, Charge Transfer Mech, Physisorbtion Type Mech, Density Functional Theory

Abstract

Based on the density functional theory framework, the structural stability of phosphorene allotropes and its various nanostructures are ensured. The various allotropes of phosphorene and its nanostructures such as nanosheets, nanoribbon and nanotubes are used as adsorbing materials for various volatile organic compounds (VOCs) such as alcohols, chloroform, amines and aldehydes. The results of adsorption energy are used to confirm physisorption or chemisorption of VOCs on phosphorene. In addition, the charge transfer outcome suggests whether phosphorene is acting as acceptor or donor of electrons upon interaction of target VOCs.

The electronic attributes such as band structure, projected density of states (PDOS), electron density difference (EDD) is used to study the variation of electronic properties of phosphorene upon adsorption of VOCs. Besides, the response of phosphorene is ensured based on the results of relative energy gap variation owing to VOCs adsorption. Moreover, we considered different phosphorene nanostructure and various vapours.

However, the adsorption of trimethyl amine (TMA) and dimethyl amine (DMA) on black phosphorene nanotubes, adsorption of chloroform vapour on blue phosphorene nanoribbon, methanol and ethanol vapours adsorption on stair phosphorene nanosheets and formaldehyde and acetaldehyde vapour adsorption on zipper phosphorene sheets are observed to be optimum. The present report opens the avenue on using various phosphorene allotropes to detect different VOCs.

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