First principles study of ferroelastic twins in halide perovskites

التفاصيل البيبلوغرافية
العنوان: First principles study of ferroelastic twins in halide perovskites
المؤلفون: Warwick, Andrew R., Íñiguez, Jorge, Haynes, Peter D., Bristowe, Nicholas C.
سنة النشر: 2019
المجموعة: Condensed Matter
مصطلحات موضوعية: Condensed Matter - Materials Science
الوصف: We present an ab initio simulation of $90^{\circ}$ ferroelastic twins that were recently observed in methyl ammonium lead iodide. There are two inequivalent types of $90^{\circ}$ walls that we calculate to act as either electron or hole sinks which suggests a possible route to enhancing charge carrier separation in photovoltaic devices. Despite separating non-polar domains, we show these walls to have a substantial in-plane polarisation of $\sim 6 \phantom{|} \mu \text{C}\phantom{|}\text{cm}^{-2}$, due in part to flexoelectricity. We suggest this in turn could allow for the photoferroic effect and create efficient pathways for photocurrents within the wall.
نوع الوثيقة: Working Paper
DOI: 10.1021/acs.jpclett.9b00202
URL الوصول: http://arxiv.org/abs/1901.00704
رقم الأكسشن: edsarx.1901.00704
قاعدة البيانات: arXiv
الوصف
DOI:10.1021/acs.jpclett.9b00202