Theoretical Study of Monolayer PtSe2 as Outstanding Gas Sensor to Detect SF6 Decompositions
Theoretical Study of Monolayer PtSe2 as Outstanding Gas Sensor to Detect SF6 Decompositions
复制标题
DOI：
10.1109/led.2018.2859258
复制
发表时间：
2018-09-01
影响因子：
4.9
通讯作者：
Pi, Shoumiao
中科院分区：
文献类型：
--
作者：
Chen, Dachang;Zhang, Xiaoxing;Pi, Shoumiao
采用密度泛函理论结合非平衡态绿色函数研究了单层PtSe 2的气敏特性和对五种SF6分解物（SO2、SOF 2、SO2 F2、H2S和HF）的吸附，并研究了模拟单层PtSe 2基器件对这些气体的响应。我们讨论了吸附构型、吸附能、电子转移、电子局域化函数、态密度（包括化学相互作用）以及电流-电压特性。这些观察结果与研究器械对不同气体分子的响应相关。DOS中分子轨道的变化可以在一定程度上近似评价气体分子间的化学相互作用。改变偏置电压可以调整器件对不同气体分子的响应。超薄PtSe 2是一种很有前途的SF6气体传感材料。
We adopted density functional theory combined with non-equilibrium Green's function to investigate monolayer PtSe2's gas sensing properties and adsorption of five types of SF6 decompositions (SO2, SOF2, SO2F2, H2S, and HF), and explore the response of a simulated monolayer PtSe2-based device to these gases. We discussed the adsorption configurations, adsorption energy, electron transfer, electron localization function, density of states (DOS) including the chemical interactions, and the current-voltage property. These observations were relevant in studying the device response to different gas molecules. Changes in the molecule orbitals in DOS could approximately evaluate the chemical interactions among the gas molecules to a certain extent. Changing the bias voltage could adjust the response of the device to different gas molecules. Ultra-thin PtSe2 can be a promising gas sensing material in detecting SF6 decompositions.