Borophene nanosheet molecular device for detection of ethanol - A first-principles study
Borophene nanosheet molecular device for detection of ethanol - A first-principles study
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DOI：
10.1016/j.comptc.2017.02.023
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发表时间：
2017-04-01
影响因子：
2.8
通讯作者：
Chandiramouli, R.
中科院分区：
文献类型：
--
作者：
Nagarajan, V.;Chandiramouli, R.
通过非平衡格林函数（NEGF）和密度泛函理论（DFT）方法研究了氢化二维硼烯纳米片器件的电子和乙醇吸附性能。从平均能隙变化、吸附能和马利肯电荷转移方面研究了乙醇在硼烯纳米片上的吸附特性。与分离的硼烯纳米片相比，乙醇吸附的硼烯纳米片的态密度和能带结构的变化清楚地证实了乙醇分子的吸附。器件态密度谱解释了由于乙醇分子和硼烯基材之间的电子转移而导致的峰值最大值的变化。 I-V 特性支持硼烯分子装置上乙醇分子吸附时电流的变化。为了验证环境条件下乙醇分子沿硼烯装置的选择性，还研究了O-2的吸附特性。研究结果证实硼烯纳米片可以用作乙醇传感器。 (C) 2017 Elsevier B.V. 保留所有权利。
The electronic and ethanol adsorption properties of hydrogenated 2D borophene nanosheet device are studied through non-equilibrium Green's function (NEGF) and density functional theory (DFT) method. The adsorption property of ethanol on borophene nanosheet is investigated in terms of average energy gap variation, adsorption energy and Mulliken charge transfer. The variation in the density of states and energy band structure of ethanol adsorbed borophene nanosheet compared with its isolated borophene nanosheet clearly confirms the adsorption of ethanol molecule. The device density of states spectrum explains the variation in peak maxima owing to transfer of electrons between ethanol molecules and borophene base material. I-V characteristics support the variation in the current upon adsorption of ethanol molecules on the borophene molecular device. In order to verify the selectivity of ethanol molecules along borophene device in the ambient condition, the adsorption property of O-2 is also studied. The findings confirm that borophene nanosheet can be used as an ethanol sensor. (C) 2017 Elsevier B.V. All rights reserved.