Kumar Dalip, Kumar Rajesh, Chaurasiya Rajneesh
Department of Chemical Engineering, National Taiwan University, Taiwan ROC.
Department of Electrical Engineering and Computer Science, University of Arkansas, Fayetteville, AR 72701, United States of America.
Nanotechnology. 2024 Feb 19;35(19). doi: 10.1088/1361-6528/ad2383.
Janus monolayers based on transition metal dichalcogenides have garnered significant interest as potential materials for nano electronic device applications due to their exceptional physical and electronic properties. In this study, we investigate the stability of the Janus HfSSe monolayer usingmolecular dynamics simulations and analyze the electronic properties in its pristine state. We then examine the impact of adsorbing toxic gas molecules (AsH, COCl, NH, NO, and SO) on the monolayer's structure and electronic properties, testing their adsorption on different active sites on top of hafnium, selenium, and sulfur. The sensitivity of the gas molecules is quantified in terms of their adsorption energy, with the highest and lowest energies being observed for SO(-0.278 eV) and NO(-0.095 eV), respectively. Additionally, we calculate other properties such as recovery time, adsorption height, Bader charge, and charge difference density to determine the sensitivity and selectivity of the toxic gas molecules. Our findings suggest that the Janus HfSSe monolayer has the potential to function as SOand COClgas sensor due to its high sensitivity for these two gases.
基于过渡金属二硫属化物的Janus单层膜因其优异的物理和电子特性，作为纳米电子器件应用的潜在材料已引起了广泛关注。在本研究中，我们使用分子动力学模拟研究了Janus HfSSe单层膜的稳定性，并分析了其原始状态下的电子特性。然后，我们研究了吸附有毒气体分子（AsH、COCl、NH、NO和SO）对单层膜结构和电子特性的影响，测试了它们在铪、硒和硫顶部不同活性位点上的吸附情况。气体分子的灵敏度通过其吸附能来量化，其中SO（-0.278 eV）和NO（-0.095 eV）分别观察到最高和最低能量。此外，我们还计算了其他特性，如恢复时间、吸附高度、巴德电荷和电荷差密度，以确定有毒气体分子的灵敏度和选择性。我们的研究结果表明，Janus HfSSe单层膜因其对这两种气体的高灵敏度而具有作为SO和COCl气体传感器的潜力。
