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Osman Barış Malcıoğlu

Department of Physics
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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...
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...
Harnessing molecular excited states with Lanczos chains
Baroni, Stefano; Gebauer, Ralph; Malcıoğlu, Osman Barış; Saad, Yousef; Umari, Paolo; Xian, Jiawei (IOP Publishing, 2010-02-24)
The recursion method of Haydock, Heine and Kelly is a powerful tool for calculating diagonal matrix elements of the resolvent of quantum-mechanical Hamiltonian operators by elegantly expressing them in terms of continued f...
Initial Stages of Oxidation on Graphitic Surfaces: Photoemission Study and Density Functional Theory Calculations
Barinov, Alexei; Malcıoğlu, Osman Barış; Fabris, Stefano; Sun, Tao; Gregoratti, Luca; Dalmiglio, Matteo; Kiskinova, Maya (2009-05-28)
The initial oxidation stages of perfect and defective graphitic surfaces exposed to atomic oxygen have been studied with a combined high-resolution photoemission spectroscopy (HR-PES) and density functional theory (DFT) co...