I obtained my Bachelor in Science in Physics from the Middle East Technical University (METU), Turkey in 2008. I earned my Master of Science (M.Sc.) and Ph.D. in Physics from Bilkent University, Turkey in 2003 and 2008, respectively. After obtaining my Ph.D. degree in Theoretical Condensed Matter Physics, I worked as a postdoctoral researcher in the University of Twente, the Netherlands (2008-2012) and the University of Antwerp, Belgium (2013-2016). I served as a visiting researcher in the Okinawa Institute of Science and Technology (OIST), Japan in 2012-2013.
I have a keen interest in studying physical and chemical properties of nanostructure and bulk materials by using state-of-the-art first-principles methods based on Density Functional Theory. I have considerable expertise in most of the ab-initio packages including VASP, PWSCF, SIESTA, TRANSIESTA, and NWCHEM. In the last five years, I have further extended my research to include two-dimensional (2D) materials that are expected to be key ingredients for the future nanoelectronics and optoelectronics. My current research interests are the investigation of material properties and functionalization of novel 2D materials including graphene, black phosphorus, transition metal dichalcogenides, and MXenes for energy-related and spintronic applications.
In my M.Sc. study (2001-2003), I mainly focused on the physical properties of ultra-thin metal nanowires. During my Ph.D. (2003-2008), I worked on TiO2 nanostructures and their photovoltaic and photocatalytic applications. I studied interfaces between the metal free perylenediimide-based dye molecules and several low index TiO2 surfaces (rutile (110) and anatase (001)) for dye-sensitized solar cell (DSSC) applications. I examined the growth, energetics and structural and electronic properties of small Pt and bimetallic PtAu clusters, supported on TiO2 surfaces. I also studied the structural, mechanical, electronic, and magnetic properties of small TiO2 clusters and nanowires and spintronic applications of Si nanowires.
When I was as a postdoctoral researcher at the Computational Materials Science group at the University of Twente, he worked in two European projects called "Complex Solid State Reactions for Energy Efficient Hydrogen Storage" in 2008-2010 and "Modelling of electronic processes at interfaces in organic-based electronic devices" in 2010-2012. In the former project, I focused on the hydrogen storage in Li-Mg imides/amides and lightweight metal borohydrides. In the latter project, I worked on the modeling of electronic properties of metal-organic and organic-organic interfaces. I involved in the development of a simple model based upon integer charge transfer to explain the Fermi level pinning at metal-organic interfaces. In addition, I studied the electronic transport in fullerene-based vertical spin valve devices using nonequilibrium Green's functions formalism.
- PHYS 536 Solid State Physics II 2021 Spring
- PHYS-535 Solid State Physics I 2020 Fall
- PHYS-437 Solid State Physics 2020 Fall
- PHYS-545 Analytical Mechanics 2020 Fall
- PHYS-492 Introduction to Quantum computation 2020 Spring
- PHYS-540 Quantum Mechanics II 2020 Spring
- PHYS-539 Quantum Mechanics I 2019 Fall
- PHYS-550 Special Topics 2019 Fall
- Phys 252 University Physics II 2019 Spring
- Phys 536 Solid state physics II (graduate course) 2019 Spring
- Phys 540 Quantum mechanics II (graduate course) 2018 Spring
- Phys 539 Quantum mechanics I (graduate course) 2017 Fall
- Phys 536 Solid state physics II (graduate course) 2017 Spring
- Phys 535 Solid state physics I (graduate course) 2016 Fall
My research interests include the investigation of chemical and physical properties of nanostructure and bulk materials by using state-of-the-art first-principles methods within density functional theory.
- MAB phases
- Nanowires and clusters
- Metal oxide surfaces: e.g. TiO2
- Dye-sensitized solar cells
- Hydrogen storage materials: e.g. NaBH4, Li-Mg imides/amides etc.
- Metal-organic interfaces
- Organic electronics: spin transport in fullerenes (C60 and C70)
- Transport calculations by using non-equilibrium Green’s function formalism
- Transition metal-silicon interfaces
- Two-dimensional materials and their heterostructures: Transition metal chalcogenides, graphene, black phosphorus etc.
- Thermal properties of materials (thermal expansion, heat capacity, free energy etc.) by using the quasi-harmonic approximation
- Optical properties by using Bethe-Salpeter formalism (absorption spectra, excitons etc.)
- Piezoelectric properties of two-dimensional systems: e.g. transition metal chalcogenides/oxides etc.
- Electrochemical energy storage: ion batteries based on novel two-dimensional structures such as MXenes and graphene etc.
- Thermoelectric properties (the figure of merit (zT), Seebeck coefficients, thermal and electrical conductivity) of novel two-dimensional materials.
- Prediction of new two-dimensional materials.
- Magnetic properties
59) “First-principles discovery of stable two-dimensional materials with the giant piezoelectric response”, T. Kocabas, Deniz Çakir, and C. Sevik, J. Phys.: Condens. Matter 33 115705 (2021).
58) “Comprehensive Study of Lithium Adsorption and Diffusion on Janus Mo/WXY (X, Y= S, Se, Te) Using First-Principles and Machine Learning Approaches”, G. Chaney, A. Ibrahim, F. Ersan, Deniz Çakir, C. Ataca, ACS Applied Materials & Interfaces 13, 36388-36406 (2021).
57) “Engineering magnetic anisotropy and exchange couplings in double transition metal MXenes via surface defects”, Edirisuriya M. D. Siriwardane, Pragalv Karki, Yen Lee Loh, and Deniz Çakir, J. Phys.: Condens. Matter 33 035801 (2021).
56) “CrSi2 crystallites on Si(110)”, Sameera Pathiranage, Edirisuriya MD Siriwardane, Rasika Mohottige, Deniz Çakir, Nuri Oncel, Surface Science 703, 121739 (2021).
55) “Enhanced Electrochemical Storage Properties of Na and Mg Intercalated B-Doped-Graphene Based Heterostructures and Bilayers”, Edirisuriya M. D. Siriwardane and Deniz Çakir, J. Phys. Chem. C 124, 1260-1268 (2020).
54) “Revealing the Formation Energy - Exfoliation Energy - Structure Correlation of MAB Phases using Machine Learning and DFT”, Edirisuriya M. D. Siriwardane, Rajendra P. Joshi, Neeraj Kumar and Deniz Çakir, ACS Applied Materials & Interfaces 12, 29424-29431 (2020).
53) “A systematical ab-initio review of promising 2D MXene monolayers towards Li-ion battery applications”, U?ur Yorulmaz, Ilker Demiroglu, Deniz Çakir, Oguz Gülseren, and Cem Sevik, Review paper, J Phys Energy IOP 2, 032006 (2020).
52) “Assessment of Sulfur-functionalized MXenes for Li-ion Battery applications”, Edirisuriya M. D. Siriwardane, Ilker Demiroglu, Cem Sevik, François M. Peeters, and Deniz Çakir, J. Phys. Chem. C 124, 21293-21304 (2020)*.
51) “Temperature-dependent phonon spectrum of transition metal dichalcogenides calculated from the spectral energy density: Lattice thermal conductivity as an application”, A. Mobaraki, C. Sevik, H. Yapicioglu, Deniz Çakir, O. Gülseren, Physical Review B 100, 035402 (2019).
50) “Tailoring Storage Capacity and Ion Kinetics in Graphene Heterostructures by Functionalization of Graphene”, C. Sevik, Deniz Çakir, Physical Review Applied 12, 014001 (2019).
49) “Strain-Spintronics: Modulating Electronic and Magnetic Properties of Hf2MnC2O2 MXene by Uniaxial Strain”, Edirisuriya M. D. Siriwardane, Pragalv Karki, Yen Lee Loh, and Deniz Çakir, J. Phys. Chem. C 123, 1912451 (2019)
48) “Silicene-Like Domains on IrSi3 Crystallites”, D. Nicholls, Fatima, Deniz Çakir, and N. Oncel, The Journal of Physical Chemistry C 123, 7225-7229 (2019).
47) “Strain engineering of electronic and magnetic properties of double-transition metal ferromagnetic semiconductor MXenes”, Edirisuriya M. D. Siriwardane, and Deniz Çakir, Journal of Applied Physics 125, 082527 (2019).
46) “Alkali Metal Intercalation in MXene/Graphene Heterostructures: A New Platform for Ion Battery Applications”, I. Demiroglu, F. M. Peeters, O. Gulseren, Deniz Çakir, and C Sevik, The journal of physical chemistry letters 10, 727-734 (2019).
45) “Achieving Fast Kinetics and Enhanced Li Storage Capacity for Ti3C2O2 by Intercalation of Quinone Molecules”, EMD Siriwardane, I. Demiroglu, C. Sevik, Deniz Çakir, ACS Applied Energy Materials 2, 1251-1258 (2019)*.
44) “Determination of Dynamically Stable Electrenes towards Ultra-fast Charging Battery Applications”, T. Kocabas, A. Ozden, I. Demiroglu, Deniz Çakir, C. Sevik, The Journal of Physical Chemistry Letters 9, 4267 (2018).
43) “Electronic and mechanical properties of stiff rhenium carbide monolayers: a first-principles investigation”, E. M. D. Siriwardane, P. Karki, C. Sevik and Deniz Çakir, Applied Surface Science 458, 762 (2018).
42) “In pursuit of barrierless transition metal dichalcogenides lateral heterojunctions”, Yierpan Aierken, C. Sevik, O. Gülseren, F. M. Peeters and Deniz Çakir, Nanotechnology 29, 295202 (2018).
41) “The influence of surface functionalization on thermal transport and thermoelectric properties of MXene monolayers”, S. Sarikurt, Deniz Çakir, M. Keceli and C. Sevik, Nanoscale 10, 8859 (2018).
40) “A distinct correlation between the vibrational and thermal transport properties of group VA monolayer crystals”, T. Kocabas, Deniz Çakir, O. Gülseren, F. Ay, and N. K. Perkgoz and C. Sevik, Nanoscale 10, 7803 (2018).
39) “Study of Iridium Silicide Monolayers using Density Functional Theory”, M. D. Popis, S. V. Popis, N. Oncel, M. R. Hoffmann, and Deniz Çakir, Journal of Applied Physics 123, 074301 (2018).
38) “MXenes/graphene heterostructures for Li battery applications: a first-principles study”, Y. Aierken, C. Sevik, O. Gülseren, F. M. Peeters and Deniz Çakir, Journal of Materials Chemistry A 6, 2337 (2018).
37) “Intercalation of Si between MoS2 layers”, R. van Bremen, Q. Yao, S. Banerjee, Deniz Çakir, N. Oncel, and H.J.W. Zandvliet, Beilstein Journal of Nanotechnology 8, 1952 (2017).
36) “Gate-induced monolayer behavior in twisted bilayer phosphorene”, C. Sevik, John R. Wallbank O. Gülseren, F. M. Peeters, and Deniz Çakir, 2D materials 4, 035025 (2017).
35) “Piezoelectricity in two-dimensional materials: lattice dynamics and ab-initio calculations”, Karl H. Michel, Deniz Çakir, C. Sevik, and F. M. Peeters, Phys. Rev. B 95, 125415 (2017).
34) “On the structural and electronic properties of Ir-silicide nanowires on Si(001) surface”, Fatima, I. C. Oguz, Deniz Çakir, S. Hossain, R. Mohattige, O. Gülseren, and N. Oncel, J. Appl. Phys. 120, 095303 (2016).
33) “Peculiar piezoelectric properties of two-dimensional materials”, C. Sevik, Deniz Çakir, O. Gülseren and F. M. Peeters, J. Phys. Chem. C 120, 13948 (2016).
32) “Strain enhancement of acoustic phonon limited mobility in monolayer TiS3”, E. Aierken, Deniz Çakir, and F. M. Peeters, Physical Chemistry Chemical Physics 18, 14434 (2016).
31) “Mo2C as a high capacity anode material: a first-principles study”, Deniz Çakir, C. Sevik, O. Gülseren and F. M. Peeters, Journal of Materials Chemistry A 4, 6029 (2016).
30) “Fluorographane: a promising material for bipolar doping of MoS2”, Deniz Çakir and F. M. Peeters, Phys. Chem. Chem. Phys. 17, 27636 (2015).
29) “Significant effect of stacking on the electronic and optical properties of few-layer black phosphorus”, Deniz Çakir, Cem Sevik and F. M. Peeters, Physical Review B 92, 165406 (2015).
28) “Promising piezoelectric performance in single layer transition-metal dichalcogenides and dioxides”, M. M. Alyoruk, E. Aierken, Deniz Çakir, F. M. Peeters, and C. Sevik, J. Phys. Chem. C 119, 23231 (2015).
27) “Thermal properties of black and blue phosphorenes from a first-principles quasi-harmonic approach”, E. Aierken, Deniz Çakir, C. Sevik, and F. M. Peeters, Phys. Rev. B 92, 081408(R) (2015).
26) “Scanning Tunneling Microscopy and Density Functional Theory Study on Zinc(II)-Phthalocyanine Tetrasulfonic Acid on Bilayer Epitaxial Graphene on Silicon Carbide(0001)”, D. Nicholls, R. R. Li, B. Ware, C. Pansegrau, Deniz Çakir, M. R. Hoffmann, and N. Oncel, J. Phys. Chem. C 119, 9845 (2015).
25) “Realization of a p-n junction in a single layer boron-phosphide”, Deniz Çakir, D. Kecik, H. Sahin, E. Durgun, and F. M. Peeters, Phys. Chem. Chem. Phys. 17, 13013 (2015).
24) “Exciton stark shift in few-layer black phosphorus”, A. Chaves, T. Low, P. Avouris, Deniz Çakir, and F. M. Peeters, Phys. Rev. B 91, 155311 (2015).
23) “Magnetoresistance in multilayer fullerene spin valves: a first-principles study”, Deniz Çakir, D. Otalvaro, and G. Brocks, Phys. Rev. B 90, 245404 (2014).
22) “Tuning of the electronic and optical properties of single layer black phosphorus by strain”, Deniz Çakir, H. Sahin and F. M. Peeters, Phys. Rev. B 90, 205421 (2014).
21) “Engineering electronic properties of Metal/MoSe2 interfaces using self-assembly monolayers”, Deniz Çakir, C. Sevik, and F. M. Peeters, J. Mater. Chem. C 2, 9842 (2014).
20) “Doping of rhenium disulfide monolayer: A systematic first-principles study”, Deniz Çakir, H. Sahin, and F. M. Peeters, Phys. Chem. Chem. Phys. 16, 16771 (2014).
19) “Dependence of the electronic and transport properties of metal/MoSe2 interfaces on contact structure”, Deniz Çakir and F. M. Peeters, Phys. Rev. B 89, 245403 (2014).
18) “Angle-Resolved Synchrotron Photoemission and Density Functional Theory on Iridium Modified Si(111) surface ”, N. Oncel, Deniz Çakir, J. H. Dil, B. Slomski and G. Landolt, J. Physics: Condensed Matter 26, 285501 (2014).
17) “Mechanical and Thermal properties of h-MX2 (M=Cr, Mo, W; X=O, S, Se, Te) monolayers: a comparative study”, Deniz Çakir, F. M. Peeters, and C. Sevik, App. Phys. Lett. 104, 203110 (2014).
16) “Formation and stability of point defects in monolayer rhenium disulfide”, S. Horzum, Deniz Çakir, S. Tongay, J. Wu, H. Sahin and F. M. Peeters, Phys. Rev. B 89, 155433 (2014).
15) “From spin-polarized interfaces to giant magnetoresistance in organic spin valves”, Deniz Çakir, D. Otalvaro, and G. Brocks, Phys. Rev. B 89, 115407 (2014).
14) “Role of intrinsic molecular dipole in energy level alignment at organic interfaces”, L. Lindell, Deniz Çakir, G. Brocks, M. Fahlman and S. Braun, Appl. Phys. Lett. 102, 223301 (2013).
13) “Magnetic and electronic properties of Fe atoms at bcc-Fe(001)/C60 interfaces for organic spintronics”, T. Lan Anh Tran, Deniz Çakir, P. K. J. Wong, A. B. Preobrajenski, G. Brocks, W. G. van der Wiel, and M. P. de Jong, ACS Appl. Mater. Interfaces 5, 837 (2013).
12) “Ab-initio study of neutral (TiO2)n (n=1-10) clusters and their interaction with H2O and transition metal atoms”, Deniz Çakir and O. Gülseren, J. Physics: Condensed Matter 24, 305301 (2012).
11) “Charge equilibration and potentials steps in organic semiconductor multilayers”, G. Brocks, Deniz Çakir, M. Bokdam, M. P.de Jong and M. Fahlman, Organic Electronics 13, 1793 (2012).
10) “Modeling charge transfer at organic donor-acceptor semiconductor interfaces”, Deniz Çakir, M. Bokdam, M. P.de Jong, M. Fahlman and G. Brocks, Appl. Phys. Lett. 100, 203302 (2012).
9) “Ptn (n=1-8) and Pt2Aum (m=1-5) clusters on reduced rutile TiO2 (110) surface”, Deniz Çakir and O. Gülseren, J. Phys. Chem. C 116, 5735 (2012).
8) “Native defects and the dehydrogenation of NaBH4”, Deniz Çakir, G. A. de Wijs and G. Brocks, J. Phys. Chem. C 115, 24429 (2011).
7) “Effect of impurities on mechanical and electronic properties of Au, Ag, and Cu monatomic chain nanowires”, Deniz Çakir and O. Gülseren, Phys. Rev. B 84, 085450 (2011).
6) “Interaction of BrPDI, BrGly, and BrAsp with the Rutile TiO2 (110) Surface for Photovoltaic and Photocatalytic Applications: A First-Principles Study”, Deniz Çakir, O. Gülseren, E. Mete, and S. Ellialtioglu, J. Phys. Chem. C 115, 9220 (2011).
5) “Fermi level pinning at electrode-organic semiconductor interfaces”, M. Bokdam, Deniz Çakir, and G. Brocks, Appl. Phys. Lett. 98, 113303 (2011).
4) “Ab-initio study of very thin TiOx (x=1,2) and (110) rutile nanowires”, Deniz Çakir and O. Gülseren, Phys. Rev. B 80, 125424 (2009).
3) “Adsorption of BrPDI, BrGly, and BrAsp on anatase TiO2 (001) surface for the dye-sensitized solar cell applications”, Deniz Çak?r, O. Gülseren, E. Mete and S. Ellialtioglu, Phys. Rev. B 80, 035431 (2009).
2) “Half-metallic silicon nanowires”, E. Durgun, Deniz Çakir, N. Akman and S. Ciraci, Phys. Rev. Lett. 99, 256806 (2007).
1) “Electronic and mechanical properties of molybdenum selenide type nanowires by plane-wave pseudopotential calculations”, Deniz Çakir, E. Durgun, O. Gülseren and S. Ciraci, Phys. Rev. B 74, 235433 (2006).
- August 2016-present Assistant Professor of Physics, University of North Dakota, USA
- 2013-2016 Post-Doctoral Research Associate, University of Antwerp, Belgium
- 2012-2013 Visiting researcher, Okinawa Institute of Science and Technology, Japan
- 2008-2012 Post-Doctoral Research Associate, University of Twente, The Netherlands
- July/August 2003 Visiting researcher, National Institute of Standards and Technology, USA
- 2001-2008 Graduate Student (MSc and Ph.D.), Bilkent University, Turkey