Adsorption of SO2, H2S, NH3, PH3, and AsH3 Gas Molecules on Pristine Armchair Phosphorene Nanoribbon: A First‐Principles Study,Physica Status Solidi (B) - Basic Solid State Physics

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Adsorption of SO2, H2S, NH3, PH3, and AsH3 Gas Molecules on Pristine Armchair Phosphorene Nanoribbon: A First‐Principles Study
Physica Status Solidi (B) - Basic Solid State Physics ( IF 1.5 ) Pub Date : 2020-06-26 , DOI: 10.1002/pssb.202000120
Shima Sardarzadeh ₁ , Javad Karamdel ₁ , Payman Nayebi ₂

Affiliation

The present research studies the adsorption behaviors of SO₂, H₂S, NH₃, PH₃, and AsH₃ over pristine phosphorene nanoribbon (PNR) with armchair edges via first‐principles computations. The adsorption energies, adsorption distances, charge transfers, transmission spectrum, and density of states (DOS) of the adsorbed gas molecules on armchair PNR (APNR) are computed. According to the simulation outputs, the APNR has higher sensitivity to SO₂ gas molecules with the most significant charge transfer and the most considerable adsorption energy among these gas molecules. It is also noticed that the APNR presents a weak sensitivity to the PH₃ molecule. Two terminal devices are constructed, and the current–voltage (I–V) characteristics of the sensors are computed with the use of nonequilibrium Green's function (NEGF) formalism. The obtained results demonstrate that the current which passed across the armchair PNR is reduced after adsorbing the SO₂ gas molecule.

中文翻译：

原始扶手椅磷光纳米带对SO2，H2S，NH3，PH3和AsH3气体分子的吸附：第一性原理研究

本研究通过第一性原理研究了SO ₂，H ₂ S，NH ₃，PH ₃和AsH ₃在具有扶手椅边缘的原始磷纳米带（PNR）上的吸附行为。计算了扶手椅PNR（APNR）上吸附气体分子的吸附能，吸附距离，电荷转移，透射谱和态密度（DOS）。根据模拟输出，APNR对SO ₂气体分子具有更高的灵敏度，在这些气体分子中，电荷转移最明显，吸附能量最大。还应注意，APNR对PH _3的灵敏度较弱分子。两个终端设备被构造，并且电流-电压（我- V）传感器的特性计算与使用非平衡格林函数（NEGF）形式主义的。所得结果表明，在吸附SO ₂气体分子后，流经扶手椅PNR的电流减小。

更新日期：2020-06-26

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