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首页> 外文期刊>Applied Surface Science >Selective gas adsorption and I-V response of monolayer boron phosphide introduced by dopants: A first-principle study
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Selective gas adsorption and I-V response of monolayer boron phosphide introduced by dopants: A first-principle study

机译：掺杂剂引入的单层磷化硼的选择性气体吸附和I-V响应：第一性原理研究

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摘要

Two-dimensional (2D) materials have gained tremendous research interests for gas sensing applications because of their ultrahigh theoretical specific surface areas and unique electronic properties. Here, we investigate the adsorption of CO, SO2, NH3, O-2, NO and NO2 gas molecules on pure and doped boron phosphide (BP) systems using first-principles calculations to exploit their potential in gas sensing. Our results predict that all six gas molecules show stronger adsorption interactions on impurities-doped BP over the pristine monolayer BP. Al-doped BP shows the highest sensitivity to all gas molecules, but N-doped BP is more suitable as a sensing material for SO2, NO and NO2 due to the feasibility of desorption. We further calculated the current-voltage (I-V) relation by mean of nonequilibrium Green's function (NEGF) formalism. The I-V curves indicate that the electronic properties of the doping systems change significantly with gas adsorption by studying the nonparamagnetic molecules NH3 and the paramagnetic molecules NO, which can be more likely to be measured experimentally compared to graphene and phosphorene. This work explores the possibility of BP as a superior sensor through introducing the appropriate dopants. (c) 2017 Elsevier B.V. All rights reserved.
机译：二维（2D）材料因其超高的理论比表面积和独特的电子性能而在气体传感应用领域获得了巨大的研究兴趣。在这里，我们使用第一性原理计算来研究CO，SO2，NH3，O-2，NO和NO2气体分子在纯和掺杂的磷化硼（BP）系统上的吸附，以开发其在气敏方面的潜力。我们的结果预测，与原始单层BP相比，所有六个气体分子在掺杂杂质的BP上均显示出更强的吸附相互作用。铝掺杂的BP对所有气体分子显示出最高的灵敏度，但由于脱附的可行性，氮掺杂的BP更适合作为SO2，NO和NO2的传感材料。我们通过非平衡格林函数（NEGF）形式主义进一步计算了电流-电压（I-V）关系。 I-V曲线表明，通过研究非顺磁性分子NH3和顺磁性分子NO，掺杂系统的电子性质随气体吸附而发生显着变化，与石墨烯和磷烯相比，非顺磁性分子NH3和顺磁性分子NO更有可能通过实验测量。这项工作通过引入适当的掺杂剂来探索BP作为高级传感器的可能性。 （c）2017 Elsevier B.V.保留所有权利。

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  • 来源
    《Applied Surface Science》 |2018年第ptab期|176-188|共13页
  • 作者

    Cheng Yongfa; Meng Ruishen; Tan Chunjian; Chen Xianping; Xiao Jing;

  • 作者单位

    Guilin Univ Elect Technol, Sch Mech & Elect Engn, Guilin 541004, Peoples R China|Chongqing Univ, Educ Minist China, Key Lab Optoelect Technol & Syst, Chongqing 400044, Peoples R China;

    Guilin Univ Elect Technol, Sch Mech & Elect Engn, Guilin 541004, Peoples R China|Chongqing Univ, Educ Minist China, Key Lab Optoelect Technol & Syst, Chongqing 400044, Peoples R China;

    Chongqing Univ, Coll Optoelect Engn, Chongqing 400044, Peoples R China;

    Guilin Univ Elect Technol, Sch Mech & Elect Engn, Guilin 541004, Peoples R China|Chongqing Univ, Educ Minist China, Key Lab Optoelect Technol & Syst, Chongqing 400044, Peoples R China|Chongqing Univ, Coll Optoelect Engn, Chongqing 400044, Peoples R China;

    Guilin Univ Elect Technol, Sch Mech & Elect Engn, Guilin 541004, Peoples R China|Chongqing Univ, Educ Minist China, Key Lab Optoelect Technol & Syst, Chongqing 400044, Peoples R China;

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  • 原文格式 PDF
  • 正文语种 eng
  • 中图分类
  • 关键词

    Monolayer BP; Gas adsorption; I-V curve; Density functional theory;

    机译：单层BP;气体吸附;IV曲线;密度泛函理论;

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