The hydrogen gas sensing properties of carbon-doped ZnO nanotube has been theoretically investigated by employing first-principles density functional theory in combination with non-equilibrium Green's function. The figure of merits is creating the new states in ZnO nanotube structure by adding carbon substitution for an oxygen site. The calculation of adsorption energy indicates strong chemical adsorption of hydrogen on the outside and inside of carbon-doped ZnO nanotube. Moreover, density of state, current-voltage and sensor response have been performed for energetically favorable adsorption geometries of hydrogen. The involvement of carbon valence electrons in the chemical adsorption of hydrogen has been examined by partial density of state diagram. The current-voltage diagram of carbon-doped ZnO nanotube indicates negative-differential resistance trend. This trend has been disappeared after the chemical adsorption of hydrogen. The sensor response calculations reveal the high response of the sensor occurs in 3.5 V on the outside and inside of carbon-doped ZnO nanotube.

结合第一原理密度泛函理论和非平衡格林函数，对碳掺杂ZnO纳米管的氢气感测特性进行了理论研究。优点图是通过为氧位点添加碳取代来在ZnO纳米管结构中创建新状态。吸附能的计算表明，氢在掺杂碳的ZnO纳米管的内部和外部都有强烈的化学吸附。此外，已经进行了状态密度，电流-电压和传感器响应，以实现能量上有利的氢吸附几何形状。碳价电子参与氢的化学吸附已通过状态图的部分密度进行了检验。碳掺杂ZnO纳米管的电流-电压图表明了负微分电阻趋势。化学吸附氢后这种趋势已经消失。传感器响应计算表明，传感器的高响应发生在3.5 V的碳掺杂ZnO纳米管的内部和外部。