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First principles investigation on armchair zinc oxide nanoribbons as uric acid sensors.

Author(s): Singh P, Randhawa DKK, Tarun, Choudhary BC, Walia GK, Kaur N

J Mol Model. 2019 Dec 13;26(1):4 Authors: Singh P, Randhawa DKK, Tarun, Choudhary BC, Walia GK, Kaur N

Article GUID: 31834483
Title:First principles investigation on armchair zinc oxide nanoribbons as uric acid sensors.
Authors:Singh P,  Randhawa DKK,  Tarun,  Choudhary BC,  Walia GK,  Kaur N
Link:https://www.ncbi.nlm.nih.gov/pubmed/31834483?dopt=Abstract
DOI:10.1007/s00894-019-4243-9
Category:J Mol Model
PMID:31834483
Dept Affiliation: ENCS
1 Electrical and Computer Engineering Department, Concordia University, Montreal, Canada.
2 Department of Electronics and Communication Engineering, Regional Campus, Guru Nanak Dev University, Jalandhar, Punjab, India. deepkamal.ece@gndu.ac.in.
3 Applied Science Department, National Institute of Technical Teachers' Training and Research (NITTTR), Chandigarh, India.
4 Department of Electronics and Electrical Engineering, Lovely Professional University, Phagwara, Punjab, India.

Description:

First principles investigation on armchair zinc oxide nanoribbons as uric acid sensors.

J Mol Model. 2019 Dec 13;26(1):4

Authors: Singh P, Randhawa DKK, Tarun, Choudhary BC, Walia GK, Kaur N

Abstract

A study is done to check the sensing functionality of armchair zinc oxide (ZnO) nanoribbon towards uric acid. The main focus of the research is to observe the change in the electronic properties (adsorption energy, bandstructure and density of states) and transport properties (current-voltage characteristics) of nanoribbon on adsorption of uric acid. In this work, two armchair ZnO nanoribbons of width, N = 4 and 6 atoms are used, and additional variations are created in the nanoribbon by introducing defect and doping agent. Manganese is used as a dopant. The work reveals that chemisorption occurs only in the case of doping for both widths of nanoribbons, and there is an enormous increase in the conductivity of defective armchair ZnO nanoribbon with width, N = 6 as compared to others on adsorption of uric acid. All calculations are carried out using density functional theory (DFT) and non-equilibrium Green's function (NEGF). Graphical abstract.

PMID: 31834483 [PubMed - in process]