Defects in Low dimensional Materials: a Bilateral Scientific Cooperation FAPESP and FWO

• Grant number: 24/08610-7
• Support Opportunities: Regular Research Grants
• Start date: January 01, 2025
• End date: December 31, 2027
• Field of knowledge: Physical Sciences and Mathematics - Physics - Condensed Matter Physics
• Principal Investigator: Matheus Paes Lima
• Grantee: Matheus Paes Lima
• Principal researcher abroad: Dirk Lamoen
• Institution abroad: University Of Antwerp, Belgium
• Host Institution: Centro de Ciências Exatas e de Tecnologia (CCET). Universidade Federal de São Carlos (UFSCAR). São Carlos , SP, Brazil
• Associated researchers: Juarez Lopes Ferreira da Silva ; Marcos Gonçalves Quiles
• Associated scholarship(s): 25/10506-6 - Charged Defects in Two-Dimensional Materials, BP.PD

Abstract

A typical solar cell consists of a multilayer stack where in the absorber layer the light energy is converted into electrical energy. This process is determined not only by the intrinsic properties of the material, but also to a large extent by the presence of (point) defects (including impurities), such as, for example, an atom sitting at the wrong lattice site. Low-dimensional materials have great potential as absorber layers because they have unique electronic and optical properties and can often be produced at a lower cost. In this project, we investigate by ab initio calculations the effect of intrinsic point defects on the properties of low-dimensional materials. In particular, we calculate the formation energy and charge transition levels of different intrinsic (charged) defects. We investigate how these properties change, on the one hand, as a function of the thickness of the absorber layer and, on the other hand, how these properties are affected by the presence of the interface between the absorber layer and the neighboring layer of the solar cell such as a transparent conducting layer. After the determination of the charge transition levels, we will calculate the non-radiative recombination coefficients of deep defects. (AU)