研究目的
Investigating the dynamics of photoinduced charge carriers and the efficiency of Mott solar cells through impact ionization processes in LaVO3 and YTiO3 heterostructures.
研究成果
The study demonstrates that impact ionization processes, particularly Hund impact ionization (HII) and kinetic impact ionization (KII), significantly contribute to the carrier multiplication in Mott solar cells. These processes enable the efficient harvesting of high-energy photons, suggesting that the optimal gap size for Mott solar cells is smaller than for semiconductor devices.
研究不足
The study is limited by the computational complexity and memory requirements of the simulations, particularly for multiorbital systems. The simplifications in the self-consistency approach may affect the accuracy of the results.
1：Experimental Design and Method Selection:
The study employs nonequilibrium dynamical mean-field theory (DMFT) with a modified self-consistency to incorporate aspects of the noninteracting band structure derived from density-functional theory (DFT).
2：Sample Selection and Data Sources:
Semirealistic models of LaVO3 and YTiO3 polar heterostructures are used, with DFT calculations performed using the QUANTUM ESPRESSO package.
3：List of Experimental Equipment and Materials:
The study utilizes computational tools and software packages for DFT and DMFT calculations, including QUANTUM ESPRESSO and WANNIER
4：Experimental Procedures and Operational Workflow:
The methodology involves constructing low-energy tight-binding Hamiltonians, performing spin-polarized GGA+U calculations, and analyzing the nonequilibrium processes in Mott solar cells.
5：Data Analysis Methods:
The analysis includes computing the nonequilibrium processes, absorbed energy per site, and the effect of solarlike excitation on the compounds.
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