File Download

There are no files associated with this item.

  Links for fulltext
     (May Require Subscription)
Supplementary

Article: A multiscale quantum mechanics/electromagnetics method for device simulations

TitleA multiscale quantum mechanics/electromagnetics method for device simulations
Authors
Issue Date2015
PublisherRoyal Society of Chemistry. The Journal's web site is located at http://www.rsc.org/Publishing/Journals/cs/index.asp
Citation
Chemical Society Reviews, 2015, v. 44 n. 7, p. 1763-1776 How to Cite?
AbstractMultiscale modeling has become a popular tool for research applying to different areas including materials science, microelectronics, biology, chemistry, etc. In this tutorial review, we describe a newly developed multiscale computational method, incorporating quantum mechanics into electronic device modeling with the electromagnetic environment included through classical electrodynamics. In the quantum mechanics/electromagnetics (QM/EM) method, the regions of the system where active electron scattering processes take place are treated quantum mechanically, while the surroundings are described by Maxwell's equations and a semiclassical drift-diffusion model. The QM model and the EM model are solved, respectively, in different regions of the system in a self-consistent manner. Potential distributions and current densities at the interface between QM and EM regions are employed as the boundary conditions for the quantum mechanical and electromagnetic simulations, respectively. The method is illustrated in the simulation of several realistic systems. In the case of junctionless field-effect transistors, transfer characteristics are obtained and a good agreement between experiments and simulations is achieved. Optical properties of a tandem photovoltaic cell are studied and the simulations demonstrate that multiple QM regions are coupled through the classical EM model. Finally, the study of a carbon nanotube-based molecular device shows the accuracy and efficiency of the QM/EM method.
Persistent Identifierhttp://hdl.handle.net/10722/211718
ISSN
2015 Impact Factor: 34.09
2015 SCImago Journal Rankings: 15.228

 

DC FieldValueLanguage
dc.contributor.authorYam, CY-
dc.contributor.authorMeng, LY-
dc.contributor.authorZhang, Y-
dc.contributor.authorChen, G-
dc.date.accessioned2015-07-21T02:08:56Z-
dc.date.available2015-07-21T02:08:56Z-
dc.date.issued2015-
dc.identifier.citationChemical Society Reviews, 2015, v. 44 n. 7, p. 1763-1776-
dc.identifier.issn0306-0012-
dc.identifier.urihttp://hdl.handle.net/10722/211718-
dc.description.abstractMultiscale modeling has become a popular tool for research applying to different areas including materials science, microelectronics, biology, chemistry, etc. In this tutorial review, we describe a newly developed multiscale computational method, incorporating quantum mechanics into electronic device modeling with the electromagnetic environment included through classical electrodynamics. In the quantum mechanics/electromagnetics (QM/EM) method, the regions of the system where active electron scattering processes take place are treated quantum mechanically, while the surroundings are described by Maxwell's equations and a semiclassical drift-diffusion model. The QM model and the EM model are solved, respectively, in different regions of the system in a self-consistent manner. Potential distributions and current densities at the interface between QM and EM regions are employed as the boundary conditions for the quantum mechanical and electromagnetic simulations, respectively. The method is illustrated in the simulation of several realistic systems. In the case of junctionless field-effect transistors, transfer characteristics are obtained and a good agreement between experiments and simulations is achieved. Optical properties of a tandem photovoltaic cell are studied and the simulations demonstrate that multiple QM regions are coupled through the classical EM model. Finally, the study of a carbon nanotube-based molecular device shows the accuracy and efficiency of the QM/EM method.-
dc.languageeng-
dc.publisherRoyal Society of Chemistry. The Journal's web site is located at http://www.rsc.org/Publishing/Journals/cs/index.asp-
dc.relation.ispartofChemical Society Reviews-
dc.titleA multiscale quantum mechanics/electromagnetics method for device simulations-
dc.typeArticle-
dc.identifier.emailYam, CY: yamcy1@hku.hk-
dc.identifier.emailChen, G: ghchen@hku.hk-
dc.identifier.authorityYam, CY=rp01399-
dc.identifier.authorityChen, G=rp00671-
dc.identifier.doi10.1039/C4CS00348A-
dc.identifier.hkuros245828-
dc.identifier.volume44-
dc.identifier.issue7-
dc.identifier.spage1763-
dc.identifier.epage1776-
dc.publisher.placeUnited Kingdom-

Export via OAI-PMH Interface in XML Formats


OR


Export to Other Non-XML Formats