Publications

Since UMBC

• Ibrahim, Akram, Daniel Wines, and Can Ataca. “Modeling Chemical Exfoliation of Non-van der Waals Chromium Sulfides by Machine Learning Interatomic Potentials and Monte Carlo Simulations.” The Journal of Physical Chemistry C 128, no. 3 (2024): 1267-1283.

• D. Wines, K. Saritas, C. Ataca, “Intrinsic Ferromagnetism of Two-Dimensional (2D) MnO2 Revisited: A Many-Body Quantum Monte Carlo and DFT+U Study”, Journal of Physical Chemistry C, 126, 13, 5813–5821 (2022).
• G. Chaney, D. Çakır, F. M. Peeters, C. Ataca, “Stability of adsorption of Mg and Na on sulfur-functionalized MXenes”, Phys. Chem. Chem. Phys., 23, 25424 (2021)
• H. Li, D. Wines, B. Chen, K. Yumigeta, Y. M. Sayyad, J. Kopaszek, S. Yang, C. Ataca, E. H. Sargent, and S. Tongay, “Abnormal Phase Transition and Band Renormalization of Guanidinium-Based Organic–Inorganic Hybrid Perovskite”, ACS Applied Materials and Interfaces, 13, 37, 44964–44971 (2021).
• G. Chaney, A. Ibrahim, F. Ersan, D. Çakır, and C. Ataca, Comprehensive Study of Lithium Adsorption and Diffusion on Janus Mo/WXY (X, Y = S, Se, Te) Using First-Principles and Machine Learning Approaches”, ACS Applied Materials and Interfaces, 13, 30, 36388–36406 (2021).
• D. Wines, K. Saritas, C. Ataca, “A pathway toward high-throughput quantum Monte Carlo simulations for alloys: A case study of two-dimensional (2D) GaSxSe1−x”, J. Chem. Phys. 155, 194112 (2021)
• J. K. Gustafson, D. Wines, E. Gulian, C. Ataca, and L. M. Hayden, “Positive and Negative Photoconductivity in Monolayer MoS2 as a Function of Physisorbed Oxygen”, Journal of Physical Chemistry C,125, 16, 8712–8718 (2021).
• R. Mahat, K. C. Shambhu, D. Wines, S. Regmi, U. Karki, Z. Li, F. Ersan, J. Law, C. Ataca, V. Franco, A. Gupta, P. LeClair, “Influence of Cr-substitution on the structural, magnetic, electron transport, mechanical properties of Fe3-xCrxGe Heusler alloys”, Volume 521, Part 2, 167398 (2021).
• J. A. Kropp, A. Sharma, W. Zhu, C. Ataca, T. Gougousi, “Surface Defect Engineering of MoS2 for Atomic Layer Deposition of TiO2 Films”, ACS Applied Materials and Interfaces, https://doi.org/10.1021/acsami.0c13095 (2020)
• D. Wines, F. Ersan, C. Ataca, “Engineering the Electronic, Thermoelectric, and Excitonic Properties of Two-Dimensional Group-III Nitrides through Alloying for Optoelectronic Devices (B1-xAlxN, Al1-xGaxN, Ga1-xInxN)”, ACS Applied Materials and Interfaces, 12, 41, 46416–46428 (2020)
• D. Wines, K. Saritas, C. Ataca, “A first-principles Quantum Monte Carlo study of two-dimensional (2D) GaSe”, J. Chem. Phys. 153, 154704 (2020).
• F. Ersan, C. Ataca, “Janus PtXnY2-n (X, Y = S, Se, Te; 0 ≤ n ≤ 2) Monolayers for Enhanced Photocatalytic Water Splitting”, Physical Review Applied 13 (6), 064008 (2020).
• H. Li, Y. Qin, B. Shan, Y. Shen, F. Ersan, E. Soignard, C. Ataca, S. Tongay, “Unusual Pressure-Driven Phase Transformation and Band Renormalization in 2D vdW Hybrid Lead Halide Perovskites”, Advanced Materials 32 (12), 1907364 (2020).
• R. Mahat, K. C. Shambhu, D. Wines, F. Ersan, S. Regmi, U. Karki, R. White, C. Ataca, P. Padhan, A. Gupta, P. LeClair, “Tuneable structure and magnetic properties in Fe3-xVxGe alloys”, Journal of Alloys and Compounds, 154403 (2020).
• D. Wines, J. A. Kropp, G. Chaney, F. Ersan, C. Ataca, “Electronic properties of bare and functionalized two-dimensional (2D) tellurene structures”, Physical Chemistry Chemical Physics 22 (12), 6727-6737 (2020).
• E. Vatansever, S. Sarikurt, F. Ersan, Y. Kadioglu, O. U. Akturk, Y. Yuksel, C. Ataca, E. Akturk, U. Akinci, “Strain effects on electronic and magnetic properties of the monolayer α-RuCl3: A first-principles and Monte Carlo Study”, Journal of Applied Physics 125 (8), 083903 (2019).
• H. Hao, J. Shee, S. Upadhyay, C. Ataca, K. D. Jordan, B. M. Rubenstein, “Accurate predictions of electron binding energies of dipole-bound anions via quantum Monte Carlo methods”, The Journal of Physical Chemistry Letters 9 (21), 6185-6190 (2018).

Experiment+Theory Collaborations:

• Experiment: H. Cai, E. Soignard, B. Chen, C. Ko, T. Aoki, A. Pant, X. Meng, S. Yang, F. D. Ogletree, S. Tongay

   Theory:        C. Ataca, J. C. Grossman, ‘Band Engineering by Controlling vdW Epitaxy Growth Mode in 2D Gallium Chalcogenides’, Advanced Materials (2016).

• Experiment: C. Wang, S. Yang, H. Cai, H. Chen, X. Zhang, J. Xu, B. Chen, K. Wu, H. Zhang, L. Liu, J. Li, S. Tongay, Q. Liu

   Theory:        C. Ataca*, J. C. Grossman, ‘Enhancing Light Emission Efficiency without Color Change in Post-Transition Metal Chalcogenides’, Nanoscale8, 5820-5825 (2016).

(*Corresponding Author)

• Experiment: A. L. Koh, S. Wang, R. Sinclair, J. H. Warner

   Theory:        C. Ataca, J.C. Grossman, ‘Torsional Deformations in Sub-Nanometer MoS Interconnecting Wires’, Nano Letters 16, 1210-1217 (2016).

• Experiment: S. Yang, C. Wang, Y. Li, H. Chen, H. Cai, A. Suslu, C. Jiang, Q. Liu, S. Tongay

   Theory:        C. Ataca, J.C. Grossman, ‘Self-driven photodetector and ambipolar transistor in atomically thin GaTe-MoS₂p-n vdW heterostructures’, ACS Appl.Mater. Interfaces 8 (4), 2533-2539 (2016).

• Experiment: S. Tongay, J. Suh, W. Fan, A. Luce, J. S. Kang. J. Liu, C. Ko, J. Zhou, F. Ogletree, J. B. Li, J. Wu

   Theory:        C. Ataca, R. Raghunathan, J. C. Grossman, ‘Defects activated photoluminescence in two-dimensional semiconductors: interplay between bound, charged, and free excitons’, Scientific Reports 3, 2657 (2013).

Media Coverage:

‘Defects help enhance photoluminescence in 2D semiconductors’, Nanotechweb, 2013

‘Defects in 2D semiconductors could lead to multi-colored light-emitting devices’, Phys.Org, 2013

• Experiment: S. Tongay, J. Zhou, J. Liu, J.S. Kang, T. S. Matthews, L. You, J. B. Li, J. Wu

   Theory:        C. Ataca, J. C. Grossman, ‘Broad-range modulation of light emission in two-dimensional semiconductors by molecular physisorption gating’, Nano Letters13, 2831-2836 (2013).

Media Coverage:

‘Making 2D semiconductors emit more light’, Nanotechweb, 2013  

‘Scientists enhance light emission in 2D semiconductors by a factor of 100’, Phys.Org, 2013

• Experiment: S. Tongay, J. Zhou, K. Lo, T.S. Matthews, J. Li, J. Wu

   Theory:        C. Ataca, J. C. Grossman, ‘Thermally driven crossover from indirect toward direct band gap in 2D semiconductors: MoSe₂versus MoS₂’, Nano Letters12, 5576 (2012).

Media Coverage:

Highlighted in Nature Nanotechnology 7, 772, ‘The hotter the brighter’, 2012

‘New two-dimensional semiconductor has ideal band gap for solar harvesting’, Phys.Org, 2012

‘Breakthrough 2D Semiconductor Possible Next-Generation Solar Cell’, Solar Novus, 2012

‘New two-dimensional semiconductor has ideal band gap for solar harvesting’, IOP nanotechweb, 2012

Theoretical Simulations:

• H. Hao, J. Shee, S. Upadhyay, C. Ataca, K. D. Jordan, B. M. Rubenstein, “Accurate Predictions of Electron Binding Energies of Dipole-Bound Anions via Quantum Monte Carlo Methods”, J. Phys. Chem. Lett. 9, 6185–6190 (2018)
• Invited Publication: M. Bernardi, C. Ataca, M. Palummo, J. C. Grossman, ‘Optical and electronic properties of two-dimensional Layered Materials’, Nanophotonics 6, 479-493 (2017)
• F. Raffone, C. Ataca*, J. C. Grossman, G. Cicero, ‘Enhancing stability of monolayer T-MoS₂by alloying for device applications’, J. Phys. Chem. Lett.7 (13), 2304-2309 (2016)

(*Corresponding Author)

• K. Saritas, C. Ataca,J. C. Grossman, ‘Predicting electronic structure in tricalcium silicate phases’, J. Phys. Chem. C119, 5074 (2015).
• C. Ataca, S. Ciraci, ‘Dissociation of H₂O at the vacancies of single-layer MoS₂’,Phys. Rev. B85, 195410 (2012).
• C. Ataca, H. Sahin, S. Ciraci, ‘Stable, single-layer MX₂transition-metal oxides and dichalcogenides in a honeycomb-like structure’, J. Phys. Chem. C116, 8983 (2012).

            Top 20 most read articles-04/2012-02/2018                 

• S. Cahangirov, C. Ataca, M. Topsakal, H. Sahin, S. Ciraci, ‘Frictional figures of merit for single layered nanostructures’, Phys. Rev. Lett.108, 126103 (2012).
• C. Ataca, M. Topsakal, E. Akturk, S. Ciraci, ‘A comparative study of lattice dynamics of three-and two-dimensional MoS₂’, J. Phys. Chem. C115, 16354 (2011).
• C. Ataca, S. Ciraci, ‘Functionalization of single-layer MoS₂honeycomb structures’, J. Phys. Chem. C115, 13303 (2011).
• C. Ataca, S. Ciraci, ‘Perpendicular growth of carbon chains on graphene from first-principles’, Phys. Rev. B83, 235417 (2011).
• C. Ataca, H. Sahin, E. Akturk, S. Ciraci, ‘Mechanical and electronic properties of MoS₂nanoribbons and their defects’, J. Phys. Chem. C115, 3934-3941 (2011).
• C. Ataca, E. Aktürk, H. Sahin, S. Ciraci, ‘Adsorption of carbon adatoms to graphene and its nanoribbons’, J. Appl. Phys.109, 13704 (2011).
• C. Ataca, S. Ciraci, ‘Functionalization of BN honeycomb structure by adsorption and substitution of foreign atoms’, Phys. Rev. B82, 165402 (2010).
• H. Şahin, C. Ataca, S. Ciraci, ‘Electronic and magnetic properties of graphane nanoribbons’, Phys. Rev. B81, 205417 (2010).
• E. Aktürk, C Ataca, S. Ciraci, ‘Effects of silicon and germanium adsorbed on graphene’, Appl. Phys. Lett.96, 123112 (2010).
• H. Şahin, C. Ataca, S. Ciraci, ‘Magnetization of graphane by dehydrogenation’, Appl. Phys. Lett.95, 222510 (2009).
• C. Ataca, E. Aktürk, S. Ciraci, ‘Hydrogen storage of calcium atoms adsorbed on graphene: First-principles plane wave calculations’, Phys. Rev. B79, 41406 (2009).
• C. Ataca, E. Aktürk, S. Ciraci, H. Ustunel, ‘High-capacity hydrogen storage by metallized graphene’, Appl. Phys. Lett.93, 43123 (2008).
• C. Ataca, S. Cahangirov, E. Durgun, Y-R. Jang, S. Ciraci, ‘Structural, electronic, and magnetic properties of 3d transition metal monatomic chains: First-principles calculations’, Phys. Rev. B77, 214413 (2008).

E. Durgun, N. Akman, C. Ataca, S. Ciraci, ‘Atomic and electronic structures of doped silicon nanowires: A first-principles study’, Phys. Rev. B76, 245323 (2007).