Nitrogen Dioxide Gas Sensor Based on Monolayer SnS: A First-Principle Study
Nitrogen Dioxide Gas Sensor Based on Monolayer SnS: A First-Principle Study
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DOI：
10.1109/led.2017.2709247
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发表时间：
2017-07-01
影响因子：
4.9
通讯作者：
Zhang, Guo-Qi
中科院分区：
文献类型：
--
作者：
Hu, Fa-Fei;Tang, Hong-Yu;Zhang, Guo-Qi
通过基于密度泛函理论的第一性原理计算，研究了单层硫化锡（SnS）对四种气体分子（NH3、NO2、CO和H2O）的传感行为。我们计算吸附能、吸附距离和赫什菲尔德电荷来估计单层 SnS 对这些气体分子的吸附能力。结果表明所有气体分子均表现出物理吸附性质。我们使用非平衡格林函数形式进一步计算电流-电压 (I-V) 曲线，以评估 NO2 气体传感特性。人们发现单层 SnS 对 NO2 分子具有强烈的敏感性，这依赖于适度的吸附能、良好的电荷转移以及气体吸附前后 I-V 特性的显着变化。因此，我们建议单层 SnS 可以成为 NO2 气体传感器应用的重要候选者。
The sensing behavior of monolayer tin sulfide (SnS) for four gas molecules (NH3, NO2, CO, and H2O) are studied by the first-principle calculation based on density-functional theory. We calculate adsorption energy, adsorption distance, and Hirshfeld charge to estimate the adsorption ability of monolayer SnS for these gas molecules. The results demonstrate that all the gas molecules show physisorption nature. We further calculate the current-voltage (I-V) curves using the nonequilibrium Green's function formalism for evaluating the NO2 gas sensing properties. The monolayer SnS is found to be strongly sensitive to NO2 molecule dependent on moderate adsorption energy, excellent charge transfer, and significant change of I-V property before and after gas adsorption. Therefore, we suggest that monolayer SnS can be a prominent candidate for application as NO2 gas sensor.