Modeling of plasmonic properties of nanostructures for next generation solar cells and beyond

Abstract

Plasmonic particles and nanostructures are widely used in photovoltaic and photonics. Surface plasmons were found to enhance different types of solar cells including plasmonic DSSCs, plasmonic solid semiconductor solar cells, plasmonic organic solar cells, and plasmonic perovskite solar cell. Size, composition, and shape of plasmonic nanoparticles as well as nanometer-distance control between particles are key design factors of plasmonic nanostructures. Modeling is rapidly gaining in importance for mechanistic understanding and rational design of plasmonic nanostructures. We review the modeling approaches used to model plasmon resonance features of nanostructures, from classical approaches that can routinely handle most particle sizes used in solar cells to approaches beyond classical electrodynamics such as ab initio approaches based on time-dependent density functional theory (TD-DFT). We highlight recently emerging approaches which have the potential to significantly enhance modeling capabilities in the coming years, in particular, by allowing atomistic (ab initio) modeling at realistic length scales, i.e. of particle sizes beyond 10 nm which are of most interest to plasmonic solar cells but remain problematic with traditional DFT-based techniques, such as density functional tight binding (DFTB) based approaches, time-dependent orbital-free DFT, and machine learning-based approaches, as well as many-body perturbation theory which is expected to gain usage with advances in computing power.

Plasmonic Au Nanoparticles Coated on ReS2 Nanosheets for Visible-Near-Infrared Photodetectors

“…As a result, the light matter interaction (LMI) improves via light scattering and light absorption. As per classical theory, scattering dominates when the diameter of NPs is beyond 100 nm while absorption dominates for NPs with a diameter less than 40 nm . For NPs with diameter within 40–100 nm, both scattering and absorption are present.…”

First-Principles Nonequilibrium Green’s Function Approach to Energy Conversion in Nanoscale Optoelectronics

“…A STM-molecule nanojunction can be used to investigate the coupling between plasmon and molecular excitation. ,, Since the plasmon is highly localized around the STM tip, the optical properties of the nanojunction strongly depend on the distance between the molecule and the STM tip. ,, Several classical and quantum calculations − have proved that the lateral dimension of STM plasmon is less than 1 nm. When the lateral distance between the STM tip and the emitter is varied, the effective coupling between the plasmon and molecule will also change.…”

Fundamentals and applications of metal nanoparticle- enhanced singlet oxygen generation for improved cancer photodynamic therapy

“…Finally, as shown in Figure 4D, due to the electron-electron and, electron-phonon scattering the heat from the hot-electron is redistributed to the whole NP and increases its overall temperature resulting in photothermal effect (Kim et al, 2017;Carrasco et al, 2020). Most importantly, the rationale for designing plasmonic metallic NPs with desirable plasmonic properties i.e., LSPR and generated thermal energy is directly correlated with fine-tuning of their optical response which is greatly influenced by several factors such as the size and shape of metal NPs, the configuration of metal NPs, the wavelength of the incident light, dielectric function of the NPs and dielectric constant of the surrounding medium (Kelly et al, 2003;Khlebtsov and Dykman, 2010;Rycenga et al, 2011;Manzhos et al, 2021). Further, usually AgNPs and AuNPs show the LSPR band at 390 nm and 520 nm in the absorption spectra, respectively (Jain et al, 2008;Tong et al, 2009;Huang and El-Sayed, 2010).…”