Degradacija kvazi-2D perovskita: nagovještaji izračunima iz prvih principa

master's thesis

• Title (english): Degradation of quasi-2D perovskites: hints from first-principles calculations
• Author: Dino Đudarić
• Mentor: Luca Grisanti (mentor)
• Mentor: Damjan Pelc (komentor)
• Committee member: Damjan Pelc (predsjednik povjerenstva)
• Committee member: Luca Grisanti (član povjerenstva)
• Committee member: Denis Sunko (član povjerenstva)
• Committee member: Zoran Rukelj (član povjerenstva)
• Committee member: Miroslav Požek (član povjerenstva)
• Granter: University of Zagreb; Faculty of Science; (Department of Physics); Zagreb
• Defense date and country: 2022-10-27, Croatia
• Scientific / art field, discipline and subdiscipline: NATURAL SCIENCES; Physics

Abstract

The topic of this master thesis is the study of degradation of quasi-2D perovskite BA_2PbI_4 in the presence of oxygen and light using density functional theory. Binding energies of oxygen to (001) and (110) surface of quasi-2D BA_2PbI_4 perovskite are calculated using geometry optimisation. For (001) surface, we obtain the dependence of binding energy on the z coordinate of oxygen when placed above an iodine atom. For (110) surface, we obtain x and y oxygen coordinate dependence of binding energy. The electron transfer energy is also calculated with the use of constrained density functional theory. The results show weak adsorption of neutral oxygen as well as the possibility of degradation by light-assisted generation of superoxide.

Abstract (croatian)

Predmet ovog diplomskog rada je proučavanje degradacije kvazi-2D perovskita BA_2PbI_4 u prisutnosti kisika i svjetlosti u okviru teorije funkcionala gustoće. Energije vezanja kisika na (001) i (110) površine kvazi-2D BA_2PbI_4 perovskita izračunate su koristeći geometrijsku optimizaciju. Za (001) površinu, dobivena je ovisnost energija vezanja o z koordinati kisika kada je kisik postavljen iznad joda. Za (110) površinu dobivena je ovisnost energija vezanja o x i y koordinate kisika. Energija prijenosa elektrona je također izračunata koristeći ograničenu teoriju funkcionala gustoće. Rezultati pokazuju slabu adsorpciju neutralnog kisika kao i mogućnost degradacije svjetloću potpomognutim stvaranjem superoksida.

• Keywords: perovskite; density functional theory; surface; oxygen; binding energy; electron transfer energy
• Keywords (croatian): perovskit; teorija funkcionala gustoće; površina; kisik; energija vezanja; energija prijenosa elektrona
• Language: english
• URN:NBN: urn:nbn:hr:217:343114
• Study programme: Title: Physics; specializations in: Research; Course: Research; Study programme type: university; Study level: integrated undergraduate and graduate; Academic / professional title: magistar/magistra fizike (magistar/magistra fizike)
• Type of resource: Text
• File origin: Born digital
• Access conditions: Open access
• Created on: 2022-12-19 12:41:14