扶手椅型氧化锌纳米带作为尿酸传感器的第一性原理研究。

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

机构信息

Electrical and Computer Engineering Department, Concordia University, Montreal, Canada.

Department of Electronics and Communication Engineering, Regional Campus, Guru Nanak Dev University, Jalandhar, Punjab, India.

出版信息

J Mol Model. 2019 Dec 13;26(1):4. doi: 10.1007/s00894-019-4243-9.

DOI:10.1007/s00894-019-4243-9

PMID:31834483

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.

摘要

一项研究旨在检查扶手椅氧化锌（ZnO）纳米带对尿酸的传感功能。该研究的主要重点是观察纳米带在吸附尿酸时电子性质（吸附能、能带结构和态密度）和输运性质（电流-电压特性）的变化。在这项工作中，使用了宽度为 N = 4 和 6 个原子的两个扶手椅 ZnO 纳米带，并通过引入缺陷和掺杂剂在纳米带中产生了额外的变化。锰被用作掺杂剂。研究表明，只有在掺杂的情况下才会发生化学吸附，对于两种宽度的纳米带都是如此，并且与其他情况相比，宽度为 N = 6 的具有缺陷的扶手椅 ZnO 纳米带的电导率在吸附尿酸时会有巨大的增加。所有计算均使用密度泛函理论（DFT）和非平衡格林函数（NEGF）进行。图表摘要。