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Improvement of energy gap prediction for hybrid perovskite materials by first-principle calculation
Date Issued
September 5, 2018
Type
Conference Paper
Abstract
The breakthrough discovery of pollution free renewable energy has been awarded to conversion of solar energy into electrical energy using planar heterojunction solar cell. A layer of hybrid perovskite light harvesting materials between transport layer and electrode is essential for high power conversion efficiency (PCE). In this work, first-principle calculation based on non-local van der Waals-corrected Density Functional Theory (vdW-DFT) is used to examine atomic structures of the most popular hybrid perovskite materials used in solar cell absorption layer. The optical band gaps achieved from electronic band structures were consistently studied using semi-local exchange-correlation functional (GGA-PBE) and post-DFT approximation (GW approximation). In order to improve band gap accuracy, we tried to compensate relativistic effect in metal ion using spin-orbit coupling (SOC). Our results showed that the energy gap predictions using first-principles GW calculations incorporate with SOC scheme are in good agreement with available experimental reports. Therefore, this calculation scheme is suggested for high accuracy organic-inorganic solar cell design.
Citation
Aip Conference Proceedings, 2010, 2018