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Single Layer Res2h2: Stability, Raman Activity and Electronic Properties
(Eskişehir Teknik Üniversitesi, 2018) Ünsal, Elif; Şahin, Hasan
In this study, the structural, vibrational and electronic properties of the hydrogenated single layer of ReS2 are investigated byperforming the first principle calculations based on density functional theory. We found that the characteristic properties ofthe monolayer ReS2 can be manipulated upon the hydrogen functionalization. As the monolayer ReS2, the ReS2H2 hasdistorted 1T phase; however, the bonding in Re slab significantly varies with the hydrogenation. Our results demonstrate thatthe full-surface hydrogenation leads to an expansion in lattice and the Re4 tetramer-chains in the monolayer ReS2 areseparated into two dimers in the hydrogenated monolayer. It is calculated that the dynamically stable monolayer of ReS2H2has 26 Raman-active vibrational modes. Constant volume specific heat calculations are also performed and the resultsindicate that at high temperature, the monolayer ReS2 approaches to limit of 3R before the monolayer ReS2H2. By performingthe electronic band structure calculations, it is shown that when the ReS2 surface is fully hydrogenated, there occurs a directto indirect band gap transition and the semiconducting hydrogen-induced monolayer has a band gap of 0.74 eV.
Citation - WoS: 14
Citation - Scopus: 14
Hydrogen-Induced Sp2-Sp3 Rehybridization in Epitaxial Silicene
(American Physical Society, 2017) Solonenko, Dmytro; Dzhagan, Volodymyr; Cahangirov, Seymur; Bacaksız, Cihan; Şahin, Hasan; Zahn, Dietrich R. T.; Vogt, Patrick
We report on the hydrogenation of (3×3)/(4×4) silicene epitaxially grown on Ag(111) studied by in situ Raman spectroscopy and state-of-the-art ab initio calculations. Our results demonstrate that hydrogenation of (3×3)/(4×4) silicene leads to the formation of two different atomic structures which exhibit distinct spectral vibrational modes. Raman selection rules clearly show that the Si atoms undergo a rehybridization in both cases from a mixed sp2-sp3 to a dominating sp3 state increasing the distance between the two silicene sublattices. This results in a softening of the in-plane and a stiffening of the out-of-plane phonon modes. Nevertheless, hydrogenated epitaxial silicene retains a two-dimensional nature and hence can be considered as epitaxial silicane. The level of hydrogenation can be determined by the intensity ratio of the Raman modes with different symmetries.
Citation - WoS: 7
Citation - Scopus: 8
Hydrogenation-driven phase transition in single-layer TiSe2
(IOP Publishing Ltd., 2017) İyikanat, Fadıl; Kandemir, Ali; Özaydın, H. Duygu; Senger, Ramazan Tuğrul; Şahin, Hasan
First-principles calculations based on density-functional theory are used to investigate the effects of hydrogenation on the structural, vibrational, thermal and electronic properties of the charge density wave (CDW) phase of single-layer TiSe2. It is found that hydrogenation of single-layer TiSe2 is possible through adsorption of a H atom on each Se site. Our total energy and phonon calculations reveal that a structural phase transition occurs from the CDW phase to the T d phase upon full hydrogenation. Fully hydrogenated TiSe2 presents a direct gap semiconducting behavior with a band gap of 119 meV. Full hydrogenation also leads to a significant decrease in the heat capacity of single-layer TiSe2.
Citation - WoS: 10
Citation - Scopus: 11
Single layer PbI2: Hydrogenation-driven reconstructions
(Royal Society of Chemistry, 2016) Bacaksız, Cihan; Şahin, Hasan
By performing density functional theory-based calculations, we investigate how a hydrogen atom interacts with the surfaces of monolayer PbI2 and how one- and two-side hydrogenation modifies its structural, electronic, and magnetic properties. Firstly, it was shown that the T-phase of single layer PbI2 is energetically more favorable than the H-phase. It is found that hydrogenation of its surfaces is possible through the adsorption of hydrogen on the iodine sites. While H atoms do not form a particular bonding-type at low concentration, by increasing the number of hydrogenated I-sites well-ordered hydrogen patterns are formed on the PbI2 matrix. In addition, we found that for one-side hydrogenation, the structure forms a (2 × 1) Jahn-Teller type distorted structure and the bandgap is dramatically reduced compared to hydrogen-free single layer PbI2. Moreover, in the case of full hydrogenation, the structure also possesses another (2 × 2) reconstruction with a reduction in the bandgap. The easily tunable electronic and structural properties of single layer PbI2 controlled by hydrogenation reveal its potential uses in nanoscale semiconducting device applications.

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