Osman Barış Malcıoğlu

Department of Physics
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Morphology dependent interaction between Co(II)-tetraphenylporphyrin and the MgO(100) surface
Ninova, Silviya; Malcıoğlu, Osman Barış; Auburger, Philipp; Franke, Matthias; Lytken, Ole; Steinrueck, Hans-Peter; Bockstedte, Michel (2021-01-01)
Porphyrins are key elements in organic-inorganic hybrid systems for a wide range of applications. Understanding their interaction with the substrate gives a handle on structural and electronic device properties. Here we in...
Effect of crystallization on the electronic and optical properties of archetypical porphyrins
Malcıoğlu, Osman Barış; Bechis, Irene; Bockstedte, Michel (Royal Society of Chemistry (RSC), 2020-02-21)
Thin porphyrin films as employed in modern optical devices or photovoltaic applications show deviating electronic and optical properties from the gasphase species. Any understanding of the physical origin may pave way to a...
Charge state corrections in 2d materials using finite elements
Malcıoğlu, Osman Barış (2019-11-03)
Point defects in 2D materials, among other novel prospects, show promise as polarized and ultra-bright single-photon emitters at room temperature, with similar or better properties than nitrogen-vacancy center (NV) in diam...
Electronic structure of tetraphenylporphyrin layers on Ag(100)
Classen, Andrej; Poeschel, Rebecca; Di Filippo, Gianluca; Fauster, Thomas; Malcıoğlu, Osman Barış; Bockstedte, Michel (2017-03-10)
The electronic structure of Mg and free-base tetraphenylporphyrin films on Ag(100) is investigated by one-and two-photon photoemission in combination with electronic structure calculations using density functional theory a...
From White to Red: Electric-Field Dependent Chromaticity of Light-Emitting Electrochemical Cells based on Archetypal Porphyrins
Weber, Michael D.; Wittmann, Judith E.; Burger, Alexandra; Malcıoğlu, Osman Barış; Segarra-Marti, Javier; Hirsch, Andreas; Coto, Pedro B.; Bockstedte, Michel; Costa, Ruben D. (2016-10-04)
The differences in the electroluminescence (EL) of red-emitting free-base (H2TPP) and Zn-metalated (ZnTPP) archetypal porphyrins are rationalized in light-emitting electrochemical cells by means of an electric-field depend...
Structural and thermal properties of Cd-Zn-Te ternary nanoparticles: Molecular-dynamics simulations
Kurban, Mustafa; Malcıoğlu, Osman Barış; ERKOÇ, ŞAKİR (2016-01-13)
A molecular dynamics simulations using a recently developed CdZnTe bond order potential is carried out to study structural and thermodynamical properties of the CdZnTe spherical-like ternary nanoparticles with 167-357 atom...
Dynamic Effect of Solvation on the Optical Properties of a CdTe Nanocrystal
Malcıoğlu, Osman Barış; Raty, Jean-Yves (2013-03-01)
Changes in the optical response of a CdTe quantum dot (QD) due to dynamic and surface effects are investigated using ab initio methods. The model successfully captures experimentally reported non-linear trends in the optic...
Dielectric and Thermal Effects on the Optical Properties of Natural Dyes: A Case Study on Solvated Cyanin
Malcıoğlu, Osman Barış; Calzolari, Arrigo; Gebauer, Ralph; Varsano, Daniele; Baroni, Stefano (2011-10-05)
The optical properties of the flavylium state of the cyanin dye are simulated numerically by combining Car-Parrinello molecular dynamics and linear-response time-dependent density functional theory calculations. The spectr...
turboTDDFT - A code for the simulation of molecular spectra using the Liouville-Lanczos approach to time-dependent density-functional perturbation theory
Malcıoğlu, Osman Barış; Gebauer, Ralph; Rocca, Dario; Baroni, Stefano (Elsevier BV, 2011-08-01)
We introduce turboTDDFT, an implementation of the Liouville-Lanczos approach to linearized time-dependent density-functional theory, designed to simulate the optical spectra of molecular systems made of up to several hundr...
First-principles design of efficient solar cells using two-dimensional arrays of core-shell and layered SiGe nanowires
Pekoz, R.; Malcıoğlu, Osman Barış; Raty, J. -Y. (American Physical Society (APS), 2011-01-20)
Research for third generation solar cell technology has been driven by the need to overcome the efficiency and cost problems encountered by current crystalline Si- and thin-film-based solar cells. Using first-principles me...
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