<br>通过表面功能化的h-B2S2单层实现高效、选择性的NO和NO2检测,Physical Chemistry Chemical Physics

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通过表面功能化的h-B2S2单层实现高效、选择性的NO和NO2检测
Physical Chemistry Chemical Physics ( IF 2.9 ) Pub Date : 2024-04-02 , DOI: 10.1039/d4cp00332b
Upasana Nath ₁ , Manabendra Sarma ₁

Affiliation

在不断发展的二维 (2D) 材料领域，硫化硼 (B ₂ S ₂ ) 单层是类 MoS ₂二维材料的一种有前途的新补充，其中硼（较轻的元素）对 (B ₂对）具有与Mo相似的价电子。在此，我们通过引入氧原子（Oh-B ₂ S ₂ ）对h相硫化硼单层进行功能化，以拓宽其作为气体传感器的应用范围。发现该系统的电子和空穴的载流子迁移率分别为790 × 10 ² cm ² V ^-1 s ^-1和32 × 10 ² cm ² V ^-1 s ^-1 ，这远高于迁移率MoS ₂单层。使用密度泛函理论 (DFT)、从头算分子动力学 (AIMD) 和基于非平衡格林函数 (NEGF) 的组合评估了 2D Oh-B ₂ S ₂单层在气体传感领域的潜在应用模拟。我们的结果表明，Oh-B ₂ S ₂单层在NO和NO ₂选择性传感方面优于石墨烯和MoS ₂ ，具有更高的吸附能（-0.56和-0.16 eV）和电荷转移值（0.34和0.13 e ）。此外，电流-电压特性表明，Oh-B ₂ S ₂单层在偏压1.4 V后可以选择性地检测NO和NO ₂气体，为未来纳米电子学硼基气敏器件的开发提供了更大的可能性。

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Realization of efficient and selective NO and NO2 detection via surface functionalized h-B2S2 monolayer

In the ever-growing field of two-dimensional (2D) materials, the boron–sulfide (B₂S₂) monolayer is a promising new addition to MoS₂-like 2D materials, with the boron (a lighter element) pair (B₂ pair) having similar valence electrons to Mo. Herein, we have functionalized the h-phase boron sulfide monolayer by introducing oxygen atoms (Oh-B₂S₂) to widen its application scope as a gas sensor. The charge carrier mobilities of this system were found to be 790 × 10² cm² V⁻¹ s⁻¹ and 32 × 10² cm² V⁻¹ s⁻¹ for electrons and holes, respectively, which are much higher than the mobilities of the MoS₂ monolayer. The potential application of the 2D Oh-B₂S₂ monolayer in the realm of gas sensing was evaluated using a combination of density functional theory (DFT), ab initio molecular dynamics (AIMD), and non-equilibrium Green's function (NEGF) based simulations. Our results imply that the Oh-B₂S₂ monolayer outperforms graphene and MoS₂ in NO and NO₂ selective sensing with higher adsorption energies (−0.56 and −0.16 eV) and charge transfer values (0.34 and 0.13e). Furthermore, the current–voltage characteristics show that the Oh-B₂S₂ monolayer may selectively detect NO and NO₂ gases after bias 1.4 V, providing a greater possibility for the development of boron-based gas-sensing devices for future nanoelectronics.

更新日期：2024-04-02

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