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26 papers
Directed Growth of Hydrogen Lines on Graphene: High Throughput Simulations Powered by Evolutionary Algorithm
G. Ozbal, J. T. Falkenberg, M. Brandbyge +2
We set up an evolutionary algorithm combined with density functional tight-binding (DFTB) calculations to investigate hydrogen adsorption on flat graphene and graphene monolayers c…
Strain Mapping In Single-Layer 2D Crystals Via Raman Activity
M. Yagmurcukardes, C. Bacaksiz, E. Unsal +3
By performing density functional theory-based ab-initio calculations, Raman active phonon modes of novel single-layer two-dimensional (2D) materials and the effect of in-plane biax…
Stable Monolayer alpha-Phase of CdTe: Strain-Dependent Properties
Elif Unsal, Ramazan T. Senger, Hasan Sahin
CdTe is a well known and widely used binary compound for optoelectronic applications. In this study, we propose the thinnest, free standing monolayer of CdTe which holds the tetrag…
Stable Ultra-thin CdTe Crystal: A Robust Direct Gap Semiconductor
Fadil Iyikanat, Baris Akbali, Jun Kang +3
Employing density functional theory based calculations, we investigate structural, vibrational and strain-dependent electronic properties of an ultra-thin CdTe crystal structure th…
-AlN-Mg(OH) vdW Bilayer Heterostructure: Tuning the excitonic characteristics
C. Bacaksiz, A. Dominguez, A. Rubio +2
Motivated by recent studies that reported the successful synthesis of monolayer Mg(OH) [Suslu \textit{et al.}, Sci. Rep. \textbf{6}, 20525 (2016)] and hexagonal (\textit{h}-)…
Quantum Transport Characteristics of Lateral pn-Junction of Single Layer TiS3
F. Iyikanat, R. T. Senger, F. M. Peeters +1
Using density functional theory and nonequilibrium Greens functions-based methods we investigated the electronic and transport properties of monolayer TiS3 pn-junction. We construc…