Insights into the Effects of Co-doping on the Electronic Properties of Armchair Graphene Nanoribbon-based NO2 Gas Sensors

IF 2.2 4区工程技术 Q3 ENGINEERING, ELECTRICAL & ELECTRONIC

Journal of Electronic Materials Pub Date : 2024-10-29 DOI:10.1007/s11664-024-11539-2

Kamal Solanki, Prachi Kesharwani, Manoj Kumar Majumder

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Abstract

Nitrogen dioxide (NO₂) emissions from numerous sources pose a significant threat to health, necessitating the development of highly sensitive electronic sensors. In response to this issue, this study investigates the influence of NO₂ molecules on a hydrogen (H)-passivated doped/undoped armchair graphene nanoribbon (ArGNR). The electronic properties are examined using density functional theory (DFT) within the framework of a linear combination of atomic orbitals (LCAO) calculator, combined with the nonequilibrium Green’s function (NEGF). The modeling focuses on the impact of doping with manganese (Mn) and co-doping of Mn with group V elements [nitrogen (N), phosphorus (P), and arsenic (As) atoms] on the electronic properties of the ArGNR. The introduction of the Mn element introduces spin–polarization that can influence the adsorption behavior of the target molecule, enhancing the sensitivity and selectivity of ArGNR. Moreover, the results show that the co-doping in ArGNR significantly enhances the bandgap opening compared to individual doping, resulting in improved sensitivity towards the NO₂ molecules. Subsequently, compared to Mn-P- and Mn-As-co-doped ArGNR, the Mn-N-co-doped ArGNR exhibits binding energy (E_B) of 308.47 eV, high chemisorption of −2.92 eV, desorption of 39.69%, notable variations in bandgap (E_G) of 16.5%, and a large current variation by a factor of 2.64 times following NO₂ adsorption, indicating improved conductivity. These findings highlight the potential of the Mn-N-co-doped ArGNR as a leading material for NO₂ sensing.

Graphical Abstract

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来自众多排放源的二氧化氮（NO2）对健康构成了严重威胁，因此有必要开发高灵敏度的电子传感器。针对这一问题，本研究调查了二氧化氮分子对掺杂/未掺杂氢（H）钝化臂章石墨烯纳米带（ArGNR）的影响。在原子轨道线性组合（LCAO）计算器的框架内，结合非平衡格林函数（NEGF），使用密度泛函理论（DFT）对电子特性进行了研究。建模的重点是掺杂锰（Mn）和锰与第 V 族元素（氮原子、磷原子和砷（As）原子）共掺杂对 ArGNR 电子特性的影响。锰元素的引入会带来自旋极化，从而影响目标分子的吸附行为，提高 ArGNR 的灵敏度和选择性。此外，研究结果表明，与单独掺杂相比，ArGNR 中的共掺杂能显著提高带隙开度，从而提高对 NO2 分子的灵敏度。随后，与 Mn-P 和 Mn-As 共掺杂 ArGNR 相比，Mn-N 共掺杂 ArGNR 的结合能（EB）为 308.47 eV，化学吸附率高达 -2.92 eV，解吸率为 39.69%，带隙（EG）变化明显，为 16.5%，吸附 NO2 后的电流变化大，为原来的 2.64 倍，这表明导电性得到了改善。这些发现凸显了掺杂 Mn-N 的 ArGNR 作为二氧化氮传感主要材料的潜力。

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来源期刊

Journal of Electronic Materials 工程技术-材料科学：综合

CiteScore

4.10

自引率

4.80%

发文量

693

审稿时长

3.8 months

期刊介绍： The Journal of Electronic Materials (JEM) reports monthly on the science and technology of electronic materials, while examining new applications for semiconductors, magnetic alloys, dielectrics, nanoscale materials, and photonic materials. The journal welcomes articles on methods for preparing and evaluating the chemical, physical, electronic, and optical properties of these materials. Specific areas of interest are materials for state-of-the-art transistors, nanotechnology, electronic packaging, detectors, emitters, metallization, superconductivity, and energy applications. Review papers on current topics enable individuals in the field of electronics to keep abreast of activities in areas peripheral to their own. JEM also selects papers from conferences such as the Electronic Materials Conference, the U.S. Workshop on the Physics and Chemistry of II-VI Materials, and the International Conference on Thermoelectrics. It benefits both specialists and non-specialists in the electronic materials field. A journal of The Minerals, Metals & Materials Society.