Computer calculations across time and length scales in photovoltaic solar cells

Abstract

Photovoltaic (PV) solar cells convert solar energy to electricity through a cascade of microscopic processes spanning over 10 order of magnitudes of time and length. PV conversion involves a complex interplay of photons, charge carriers, and excited states. Processes following light absorption include generation of charge carriers or excitons, exciton dissociation over nanometer lengths and subpicosecond times, and carrier transport over ns-ms times and nm-mm lengths. Computer calculations have become an indispensable tool to understand and engineer solar cells across length and time scales. In this article, we examine the microscopic processes underlying PV conversion and review state-of-the-art computational methods to study PV solar cells. Recent developments and future research challenges are outlined.

Improved Carrier Transport in Perovskite Solar Cells Probed by Femtosecond Transient Absorption Spectroscopy

“…53 A slower recombination mechanism is the recombination at the grain boundaries that occurs in the ns time scale. 53,54 This study cannot provide information on the trap-assisted recombination processes (i.e. at grain boundaries and interfaces), since these mechanisms lie out of the delay range employed.…”

Inversion symmetry and bulk Rashba effect in methylammonium lead iodide perovskite single crystals

“…Understanding carrier dynamics in MAPbI 3 requires a close examination of its atomic and electronic structure, which are unusually complex compared to conventional solar cell materials 18 . Similar to other perovskites, crystals of MAPbI 3 exhibit multiple phases: cubic with a space group of above 327 K 19 , tetragonal with an elongated c axis and alternating in-plane rotations of the PbI 6 octahedra between 162 and 327 K 19 , and orthorhombic with a space group of Pnma below 162 K 20 .…”

First-principles DFT insights into the structural, elastic, and optoelectronic properties ofαandβ-ZnP2: implications for photovoltaic applications

“…Different alternatives to the dominating crystalline silicon are being investigated, with semiconducting thin film technologies now providing almost 10% of the total photovoltaic production capacity. Nevertheless, the scarcity, cost, and toxicity associated with the constituent elements counterbalance the high power conversion efficiencies (PCE) commonly associated with these devices [1].…”