Regulating energy transfer of excited carriers and the case for excitation-induced hydrogen dissociation on hydrogenated graphene
文献类型：期刊论文
| 作者 | Bang, J ; Meng, S ; Sun, YY ; West, D ; Wang, ZG ; Gao, F ; Zhang, SB |
| 刊名 | PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
 |
| 出版日期 | 2013 |
| 卷号 | 110期号:3页码:908 |
| 关键词 | photodissociation nonadiabatic dynamics first-principles calculation |
| ISSN号 | 0027-8424 |
| 通讯作者 | Zhang, SB (reprint author), Rensselaer Polytech Inst, Dept Phys Appl Phys & Astron, Troy, NY 12180 USA. |
| 中文摘要 | Understanding and controlling of excited carrier dynamics is of fundamental and practical importance, particularly in photochemistry and solar energy applications. However, theory of energy relaxation of excited carriers is still in its early stage. Here, using ab initio molecular dynamics (MD) coupled with time-dependent density functional theory, we show a coverage-dependent energy transfer of photoexcited carriers in hydrogenated graphene, giving rise to distinctively different ion dynamics. Graphene with sparsely populated H is difficult to dissociate due to inefficient transfer of the excitation energy into kinetic energy of the H. In contrast, H can easily desorb from fully hydrogenated graphane. The key is to bring down the H antibonding state to the conduction band minimum as the band gap increases. These results can be contrasted to those of standard ground-state MD that predict H in the sparse case should be much less stable than that in fully hydrogenated graphane. Our findings thus signify the importance of carrying out explicit electronic dynamics in excited-state simulations. |
| 资助信息 | National Nuclear Security Administration, Office of Nuclear Nonproliferation Research and Engineering, of the US Department of Energy (DOE); Computational Center of Nanotechnology Innovation at Rensselaer Polytechnic Institute; US DOE's Office of Biological and Environmental Research; National Natural Science Foundation of China [11074287]; Ministry of Science and Technology [2012CB921403] |
| 语种 | 英语 |
| 公开日期 | 2014-01-16 |
| 源URL | [http://ir.iphy.ac.cn/handle/311004/57393]  |
| 专题 | 物理研究所_物理所公开发表论文_物理所公开发表论文_期刊论文 |
| 推荐引用方式 GB/T 7714 | Bang, J,Meng, S,Sun, YY,et al. Regulating energy transfer of excited carriers and the case for excitation-induced hydrogen dissociation on hydrogenated graphene[J]. PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA,2013,110(3):908. |
| APA | Bang, J.,Meng, S.,Sun, YY.,West, D.,Wang, ZG.,...&Zhang, SB.(2013).Regulating energy transfer of excited carriers and the case for excitation-induced hydrogen dissociation on hydrogenated graphene.PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA,110(3),908. |
| MLA | Bang, J,et al."Regulating energy transfer of excited carriers and the case for excitation-induced hydrogen dissociation on hydrogenated graphene".PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA 110.3(2013):908. |
入库方式： OAI收割
来源：物理研究所
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