Physics / Fizik

Permanent URI for this collectionhttps://hdl.handle.net/11147/6

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Department: search.filters.department.İzmir Institute of Technology. Materials Science and EngineeringPublisher: search.filters.publisher.Elsevier

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Now showing 1 - 3 of 3
  • Article
    Citation - WoS: 13
    Citation - Scopus: 12
    Orthorhombic Cspbi3 Perovskites: Thickness-Dependent Structural, Optical and Vibrational Properties
    (Elsevier, 2020) Özen, Sercan; İyikanat, Fadıl; Özcan, Mehmet; Tekneci, Gülsüm Efsun; Eren, İsmail; Sözen, Yiğit; Şahin, Hasan
    Cesium lead halide perovskites have been subject to intense investigation, mostly because of their potential to be used in optoelectronic device applications. However, regarding the need for nanoscale materials in forthcoming nanotechnology applications, understanding of how the characteristic properties of these perovskite crystals are modified through dimensional crossover is essential. In this study, thickness-dependence of the structural, electronic and vibrational properties of orthorhombic CsPbI3, which is one of the most stable phase at room temperature, is investigated by means of state-of-the-art first-principles calculations. Our results show that (i) bilayers and monolayers of CsPbI3 can be stabilized in orthorhombic crystal symmetry, (ii) among; the possible ultra-thin perovskites only structures with CsI-terminated surface are dynamically stable (iii) electronic band gap increases with decrease in perovskite thickness due to quantum size effect and (iv) reflectivity and transmissivity of the orthorhombic CsPbI3 can be tuned by varying the thickness that modifies the electron confinement. (c) 2019 Elsevier B.V. All rights reserved.
  • Article
    Citation - WoS: 24
    Citation - Scopus: 25
    Performance Enhancement of Inverted Perovskite Solar Cells Through Interface Engineering by Tpd Based Bidentate Self-Assembled Monolayers
    (Elsevier, 2020) Arkan, Emre; Arkan, M. Zeliha Yiğit; Ünal, Muhittin; Yalçın, Eyüp; Aydın, Hasan; Çelebi, Cem; Demic, Şerafettin
    Perovskite solar cells (PSCs) have recently appeared as a promising photovoltaic technology and attracted great interest in both photovoltaic industry and academic community. Numerous active researches related to the material processing and operational aspects of device fabrication are under progress since PSCs have a great potential for attaining higher performance compared to that of other solar cell technologies. In particular, interfacial engineering is a crucial issue for obtaining high efficiency in solar cells where perovskite absorber layer is deposited between hole and electron transport layers. In inverted type architecture, PEDOT:PSS is used as both hole transport layer and surface modifier; but unfortunately, this material bears instability due to its acidic nature. Thus, self-assembled monolayers (SAMs) not only are considered as suitable alternative, but also their application is regarded as an efficient and cost effective method to modify electrode surface since it provides a robust and stable surface coverage. In this context, we have employed two novel N,N'-bis(3-methylphenyl)-N,N'-diphenylbenzidine (TPD) based SAM molecules to customize indium tin oxide (ITO) surface in inverted type PSCs. Furthermore, fine-tuning of spacer groups enables us to study device performance depending on molecular structure. This study proposes promising materials for anode interface engineering and provides a feasible approach for production of organic semiconductor based SAMs to achieve high performance PSCs.
  • Book Part
    Future Applications of Artificially-Synthesized Organic Molecules Containing Transition-Metal Atoms
    (Elsevier, 2018) Mayda, Selma; Kandemir, Zafer; Bulut, Nejat
    Artificially-synthesized organic molecules which contain transition-metal atoms offer new possibilities for applications in the electronics, pharmaceutical, and chemical industries. Hence, developing an understanding of the electronic properties of this kind of organic molecules is important. With this purpose, here we study the electronic properties of metalloproteins, metalloenzymes, and Ru-based dye molecules as examples for this kind of organic molecules. In particular, we perform combined Hartree-Fock (HF) and quantum Monte Carlo (HF+QMC) calculations, as well as combined density functional theory (DFT) and QMC (DFT+QMC) calculations to study the electronic properties of these molecules. Our results show that new electronic states named as impurity bound states (IBS) form in metalloproteins, metalloenzymes, and Ru-based dye molecules. We show that the electron occupancy of IBS is critically important in determining the low-energy electronic properties of these molecules. In this respect, the IBS may play a central role in developing new applications based on artificially-synthesized organic molecules containing transition-metal atoms. © 2018 Elsevier Inc. All rights reserved.