DFT investigation on the adsorption behavior of dimethyl and trimethyl amine molecules on borophene nanotube

被引：38

作者：

Bhuvaneswari, R. ^{[1
]}

Chandiramouli, R. ^{[1
]}

机构：

[1] SASTRA Deemed Univ, Sch Elect & Elect Engn, Tirumalaisamudram 613401, Thanjavur, India

来源：

CHEMICAL PHYSICS LETTERS | 2018年 / 701卷

关键词：

Borophene; Molecular device; Nanotube; Adsorption; Charge transfer; GENERALIZED GRADIENT APPROXIMATION; NEGATIVE DIFFERENTIAL RESISTANCE; ELECTRONIC-PROPERTIES; SWITCHING PROPERTIES; 1ST-PRINCIPLES; NANOSHEET; ETHANOL; VAPORS; DEVICE; SENSOR;

D O I：

10.1016/j.cplett.2018.04.032

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The electronic properties of borophene nanotube (BNT) are witnessed and the adsorption properties of dimethyl amine (DMA) and trimethyl amine (TMA) molecules on borophene nanotube are explored through non-equilibrium Green's function (NEGF) and density functional theory (DFT) method. The device density of states spectrum interprets the change in peak maxima, thus indicating the electron transition between DMA, TMA molecules and BNT base material. I-V characteristics strengthen the adsorption property of DMA and TMA on BNT by pointing out the variation in the current. The present work assures that borophene nanotube (BNT) can be employed as DMA and TMA sensor. (C) 2018 Elsevier B.V. All rights reserved.

引用

页码：34 / 42

页数：9

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