Modeling of laser-pulse induced water decomposition on two-dimensional materials by simulations based on time-dependent density functional theory
Modeling of laser-pulse induced water decomposition on two-dimensional materials by simulations based on time-dependent density functional theory
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基于瞬态密度泛函理论的激光脉冲诱导二维材料水分解建模
DOI：
10.1103/physrevb.96.115451
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发表时间：
2017
影响因子：
3.7
通讯作者：
Rubio Angel
中科院分区：
文献类型：
--
作者：
Miyamoto Yoshiyuki;Zhang Hong;Cheng Xinlu;Rubio Angel
我们利用含时密度泛函理论研究了二维材料石墨烯、六方氮化硼和石墨氮化碳的激光脉冲诱导分子分解。我们研究飞秒激光脉冲的半高宽为10或20 fs的激光场强度和波长为800或400 nm的激光场的强度从5到9 V/μ s变化，与相应的范围内的通量每个脉冲高达。对于石墨片上方的分子，激光场分解的阈值比孤立分子降低了20%以上。我们还表明，空穴掺杂提高了水的吸附能以上石墨烯。目前的研究结果表明，石墨材料应该支持激光诱导化学和其他二维材料，可以提高laser-induceddecomposition应进行调查。
We use time-dependent density functional theory to study laser-pulse induced decomposition ofmolecules above the two-dimensional (2D) materials graphene, hexagonal boron nitride, and graphitic carbon nitride. We examine femtosecond-laser pulses with a full width at half maximum of 10 or 20 fs for laser-field intensity and wavelengths of 800 or 400 nm by varying the intensity of the laser field from 5 to 9 V/Å, with the corresponding range of fluence per pulse up to. For amolecule above the graphitic sheets, the threshold for laser-fielddecomposition is reduced by more than 20% compared with that of an isolatedmolecule. We also show that hole doping enhances the water adsorption energy above graphene. The present results indicate that the graphitic materials should support laser-induced chemistry and that other 2D materials that can enhance laser-induceddecomposition should be investigated.