Nath Upasana, Sarma Manabendra
Department of Chemistry, Indian Institute of Technology Guwahati, Assam, 781039, India.
Phys Chem Chem Phys. 2024 Apr 24;26(16):12386-12396. doi: 10.1039/d4cp00332b.
In the ever-growing field of two-dimensional (2D) materials, the boron-sulfide (BS) monolayer is a promising new addition to MoS-like 2D materials, with the boron (a lighter element) pair (B pair) having similar valence electrons to Mo. Herein, we have functionalized the h-phase boron sulfide monolayer by introducing oxygen atoms (Oh-BS) to widen its application scope as a gas sensor. The charge carrier mobilities of this system were found to be 790 × 10 cm V s and 32 × 10 cm V s for electrons and holes, respectively, which are much higher than the mobilities of the MoS monolayer. The potential application of the 2D Oh-BS monolayer in the realm of gas sensing was evaluated using a combination of density functional theory (DFT), molecular dynamics (AIMD), and non-equilibrium Green's function (NEGF) based simulations. Our results imply that the Oh-BS monolayer outperforms graphene and MoS in NO and NO selective sensing with higher adsorption energies (-0.56 and -0.16 eV) and charge transfer values (0.34 and 0.13). Furthermore, the current-voltage characteristics show that the Oh-BS monolayer may selectively detect NO and NO gases after bias 1.4 V, providing a greater possibility for the development of boron-based gas-sensing devices for future nanoelectronics.
在不断发展的二维（2D）材料领域，硼硫化物（BS）单层是类MoS二维材料中一种有前景的新成员，其中硼（一种较轻的元素）对（B对）具有与Mo相似的价电子。在此，我们通过引入氧原子（Oh-BS）对h相硼硫化物单层进行功能化，以拓宽其作为气体传感器的应用范围。发现该系统中电子和空穴的电荷载流子迁移率分别为790×10 cm²V⁻¹s⁻¹和32×10 cm²V⁻¹s⁻¹，远高于MoS单层的迁移率。使用基于密度泛函理论（DFT）、分子动力学（AIMD）和非平衡格林函数（NEGF）的模拟相结合的方法，评估了二维Oh-BS单层在气体传感领域的潜在应用。我们的结果表明，Oh-BS单层在NO和NO₂选择性传感方面优于石墨烯和MoS₂，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）。此外，电流-电压特性表明，Oh-BS单层在施加1.4 V偏压后可选择性检测NO和NO₂气体，为未来纳米电子学中基于硼的气体传感装置的开发提供了更大的可能性。
