Theoretical studies of electronic properties of Methylammonium lead iodide perovskite under high pressure

Abstract

Many researchers have claimed that hybrid organic−inorganic perovskite (HOIP) could hold the key to the new era of photovoltaic technology, owing to its efficiency, both energetically and economically. Despite all its merits, perovskite solar cell is plagued by an indispensable draw back; it degrades precipitously under sunlight. Not only sunlight that has destructive effects on perovskites, humidity and high temperature also cause the compound to disintegrate. In this work, we present a review on structural properties of the archetypal perovskite, the methylammonium lead iodide perovskite, as reported by various experiments. We performed density functional theory calculations to study the role of methylammonium dynamics to the structural properties. We also cover the most up-to-date reports on pressurization experiments. The effects of pressure on the material structural and electronic properties is also discussed.