Chhana Lalmuan, Lalroliana Bernard, Tiwari Ramesh Chandra, Chettri Bhanu, Pachuau Lalrinthara, Gurung Shivraj, Vanchhawng Lalmuanpuia, Rai Dibya Prakash, Zuala Lalhriat, Madaka Ramakrishna
Department of Physics, School of Physical Sciences, Mizoram University, Aizawl796004, Mizoram, India.
Physical Sciences Research Centre (PSRC), Pachhunga University College, Mizoram University, Aizawl796001, Mizoram, India.
ACS Omega. 2022 Oct 28;7(44):40176-40183. doi: 10.1021/acsomega.2c05064. eCollection 2022 Nov 8.
Adsorption of carbon monoxide (CO) and hydrogen fluoride (HF) gas molecules on a ZnS monolayer with weak van der Waals interactions is studied using the DFT + method. From our calculation, the ZnS monolayer shows chemisorption with CO ( = -0.96 eV) and HF ( = -0.86 eV) gas molecules. Bader charge analysis shows that charge transfer is independent of the binding environment. A higher energy barrier for CO when migrating from one optimal site to another suggests that clustering may be avoided by the introduction of multiple CO molecules upon ZnS, while the diffusion energy barrier (DEB) for HF suggests that binding may occur more easily for HF gas upon the ZnS ML. Adsorption of the considered diatomic molecule also results in a significant variation in effective mass and therefore can be used to enhance the carrier mobility of the ZnS ML. Additionally, the calculation of recovery time shows that desirable sensing and desorption performance for CO and HF gas molecules can be achieved at room temperature (300 K).
采用DFT + 方法研究了具有弱范德华相互作用的一氧化碳（CO）和氟化氢（HF）气体分子在ZnS单层上的吸附。通过我们的计算，ZnS单层对CO（ = -0.96 eV）和HF（ = -0.86 eV）气体分子表现出化学吸附。巴德电荷分析表明，电荷转移与结合环境无关。CO从一个最佳位点迁移到另一个最佳位点时具有较高的能垒，这表明在ZnS上引入多个CO分子可以避免聚集，而HF的扩散能垒（DEB）表明HF气体在ZnS单层上更容易发生结合。所考虑的双原子分子的吸附还导致有效质量的显著变化，因此可用于提高ZnS单层的载流子迁移率。此外，恢复时间的计算表明，在室温（300 K）下可以实现对CO和HF气体分子理想的传感和解吸性能。
