B鈥揘@Graphene: Highly Sensitive and Selective Gas Sensor

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• 作者：Indrani Choudhuri ; Nandini Patra ; Arup Mahata ; Rajeev Ahuja ; Biswarup Pathak
• 刊名：Journal of Physical Chemistry C
• 出版年：2015
• 出版时间：November 5, 2015
• 年：2015
• 卷：119
• 期：44
• 页码：24827-24836
• 全文大小：746K
• ISSN：1932-7455

文摘

We have performed density functional theory (DFT) calculations to study the gas (CO, CO₂, NO, and NO₂) sensing mechanism of pure and doped (B@, N@, and B鈥揘@) graphene surfaces. The calculated adsorption energies of the various toxic gases (CO, CO₂, NO, and NO₂) on the pure and doped graphene surfaces show, doping improves adsorption energy and selectivity. The electronic properties of the B鈥揘@graphene surfaces change significantly compared to pure and B@ and N@graphene surfaces, while selective gas molecules are adsorbed. So, we report B鈥揘 codoping on graphene can be highly sensitive and selective for semiconductor-based gas sensor.