title: Multiscale Modeling of Plasmon-Enhanced Power Conversion Efficiency in Nanostructured Solar Cells.
abstract: The unique optical properties of nanometallic structures can be exploited to confine light at subwavelength scales. This excellent light trapping is critical to improve light absorption efficiency in nanoscale photovoltaic devices. Here, we apply a multiscale quantum mechanics/electromagnetics (QM/EM) method to model the current-voltage characteristics and optical properties of plasmonic nanowire-based solar cells. The QM/EM method features a combination of first-principles quantum mechanical treatment of the photoactive component and classical description of electromagnetic environment. The coupled optical-electrical QM/EM simulations demonstrate a dramatic enhancement for power conversion efficiency of nanowire solar cells due to the surface plasmon effect of nanometallic structures. The improvement is attributed to the enhanced scattering of light into the photoactive layer. We further investigate the optimal configuration of the nanostructured solar cell. Our QM/EM simulation result demonstrates that a further increase of internal quantum efficiency can be achieved by scattering light into the n-doped region of the device.
authors.affiliation: Collaborative Innovation Center of Chemistry for Energy Materials, Xiamen University , Xiamen 361005, P. R. China.
authors.forename: Lingyi
authors.initials: L
authors.lastname: Meng
authors.affiliation: Beijing Computational Science Research Center , Beijing 100094, P. R. China.|Department of Chemistry, The University of Hong Kong , Pokfulam Road, Pokfulam, Hong Kong.
authors.forename: ChiYung
authors.initials: C
authors.lastname: Yam
authors.affiliation: Department of Chemistry, The University of Hong Kong , Pokfulam Road, Pokfulam, Hong Kong.|Center for Bio-inspired Energy Science, Northwestern University , Evanston, Illinois 60208, United States.
authors.forename: Yu
authors.initials: Y
authors.lastname: Zhang
authors.affiliation: Beijing Computational Science Research Center , Beijing 100094, P. R. China.
authors.forename: Rulin
authors.initials: R
authors.lastname: Wang
authors.affiliation: Department of Chemistry, The University of Hong Kong , Pokfulam Road, Pokfulam, Hong Kong.
authors.forename: GuanHua
authors.initials: G
authors.lastname: Chen
keywords: coupled electrical-optical simulation; density-functional tight-binding method; electron-photon interaction; light trapping; localized surface plasmon; metallic nanoparticle; nonequilibrium Green’s function