Scopus İndeksli Yayınlar Koleksiyonu / Scopus Indexed Publications Collection
Permanent URI for this collectionhttps://hdl.handle.net/11147/7148
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Article Citation - WoS: 4Citation - Scopus: 4Ultra-Thin Double-Layered Hexagonal Cui: Strain Tunable Properties and Robust Semiconducting Behavior(Iop Publishing Ltd, 2024) Demirok, A. C.; Sahin, H.; Yagmurcukardes, M.In this study, the freestanding form of ultra-thin CuI crystals, which have recently been synthesized experimentally, and their strain-dependent properties are investigated by means of density functional theory calculations. Structural optimizations show that CuI crystallizes in a double-layered hexagonal crystal (DLHC) structure. While phonon calculations predict that DLHC CuI crystals are dynamically stable, subsequent vibrational spectrum analyzes reveal that this structure has four unique Raman-active modes, allowing it to be easily distinguished from similar ultra-thin two-dimensional materials. Electronically, DLHC CuI is found to be a semiconductor with a direct band gap of 3.24 eV which is larger than that of its wurtzite and zincblende phases. Furthermore, it is found that in both armchair (AC) and zigzag (ZZ) orientations the elastic instabilities occur over the high strain strengths indicating the soft nature of CuI layer. In addition, the stress-strain curve along the AC direction reveal that DLHC CuI undergoes a structural phase transition between the 4% and 5% tensile uniaxial strains as indicated by a sudden drop of the stress in the lattice. Moreover, the phonon band dispersions show that the phononic instability occurs at much smaller strain along the ZZ direction than that of along the AC direction. Furthermore, the external strain direction can be deduced from the predicted Raman spectra through the splitting rates of the doubly degenerate in-plane vibrations. The mobility of the hole carriers display highly anisotropic characteristic as the applied strain reaches 5% along the AC direction. Due to its anomalous strain-dependent electronic features and elastically soft nature, DLHC of CuI is a potential candidate for future electro-mechanical applications.Article Citation - WoS: 5Citation - Scopus: 5Van Der Waals Heterostructures of Alas and Inse: Stacking-Dependent Raman Spectra and Electric Field Dependence of Electronic Properties(Elsevier B.V., 2024) Yayak,Y.O.; Topkiran,U.C.; Yagmurcukardes,M.; Sahin,H.In the present work, the electronic and vibrational properties of a van der Waals type heterostructure, composed of single layers of AlAs and InSe, are investigated using density functional theory (DFT)-based first-principles calculations. Vibrational analyses reveal that dynamically stable single layers of AlAs and InSe form van der Waals type heterostructure which is shown to exhibit stacking-dependent Raman spectra by means of the frequency shifts. According to our findings, a type-II band alignment with a direct band gap of 1.84 eV is found in the ground state stacking of AlAs/InSe vertical heterostructure, in contrast to the indirect band gap behaviors of each individual layer. Moreover, the application of an external vertical electric field shows that the both band alignment type and the electronic behavior of the heterostructure can be tuned. The heterostructure is found to exhibit direct to indirect band gap transition under negative electric field as well as a transition from type-II to type-I heterojunction under negative fields up to 0.3 V/Å. The stronger fields along the same direction results in overlapping of valence states of each layer and lead to a non-linear change of the energy band gap. Overall, the predicted van der Waals type heterobilayer of InSe and AlAs with stacking-dependent vibrational features and well-controlled electronic properties under external field is shown to be potential candidate for optical and optoelectronic applications. © 2024 Elsevier B.V.Article Citation - Scopus: 1A Perspective on the State-Of Functionalized 2d Materials(American Institute of Physics, 2023) Duran, Tuna; Yayak, Yankı Öncü; Aydın, Hasan; Peeters, François M.; Yağmurcukardeş, MehmetTwo-dimensional (2D) ultra-thin materials are more crucial than their bulk counterparts for the covalent functionalization of their surface owing to atomic thinness, large surface-to-volume ratio, and high reactivity of surface atoms having unoccupied orbitals. Since the surface of a 2D material is composed of atoms having unoccupied orbitals, covalent functionalization enables one to improve or precisely modify the properties of the ultra-thin materials. Chemical functionalization of 2D materials not only modifies their intrinsic properties but also makes them adapted for nanotechnology applications. Such engineered materials have been used in many different applications with their improved properties. In the present Perspective, we begin with a brief history of functionalization followed by the introduction of functionalized 2D materials. Our Perspective is composed of the following sections: the applications areas of 2D graphene and graphene oxide crystals, transition metal dichalcogenides, and in-plane anisotropic black phosphorus, all of which have been widely used in different nanotechnology applications. Finally, our Perspectives on the future directions of applications of functionalized 2D materials are given. The present Perspective sheds light on the current progress in nanotechnological applications of engineered 2D materials through surface functionalization. © 2023 Author(s).Article Citation - WoS: 5Citation - Scopus: 5Thickness-Dependent Piezoelecticity of Black Arsenic From Few-Layer To Monolayer(Elsevier, 2023) Akgenç Hanedar, Berna; Ersan, Fatih; Altalhi, Tariq; Yağmurcukardeş, Mehmet; Yakobson, BorisUltra-thin forms of black phosphorus (b-P) have been widely investigated due to its unique properties arising from the in-plane anisotropy in its crystal structure. Recently, two-dimensional (2D) forms of black arsenic (b-As) have also been added to the 2D family. In this study, the thickness-dependent structural, electronic, and piezoelectric properties of layered b-As are investigated by means of ab-initio calculations. The structural optimizations confirm the van der Waals type layered structure for both these structures. In addition, increasing the thickness is shown to result in the decreasing of the band gap arising from the confinement of electrons in the layers. In contrast to the case of b-P, it is revealed that a transition from indirect-to-direct band gap behavior can be found in b-As which can be important for optically identifying the single-layer structure. Moreover, the piezoelectric properties are investigated as a function of the number of layers. It is shown that while a single-layer of b-As does not exhibit piezoelectric features, even in the case of bilayer structures the piezoelectricity is created. Our results revealed the strong in-plane anisotropy in piezoelectric coefficients for the three-layer and thicker structures. We have shown that the out-of-plane piezoelectric properties can be achieved by non-centrosymmetric features in the out-of-plane direction in thicker structures of b-As.Article Citation - WoS: 1Citation - Scopus: 1First-Principles Investigation of Structural, Raman and Electronic Characteristics of Single Layer Ge3n4(Elsevier, 2022) Yayak, Yankı Öncü; Sözen, Yiğit; Tan, Fırat; Güngen, Deniz; Gao, Q.; Kang, J.; Yağmurcukardeş, Mehmet; Şahin, HasanBy means of density functional theory-based first-principle calculations, the structural, vibrational and electronic properties of single-layer Ge3N4 are investigated. Structural optimizations and phonon band dispersions reveal that single-layer ultrathin form of Ge3N4 possesses a dynamically stable buckled structure with large hexagonal holes. Predicted Raman spectrum of single-layer Ge3N4 indicates that the buckled holey structure of the material exhibits distinctive vibrational features. Electronic band dispersion calculations indicate the indirect band gap semiconducting nature of single-layer Ge3N4. It is also proposed that single-layer Ge3N4 forms type-II vertical heterostructures with various planar and puckered 2D materials except for single-layer GeSe which gives rise to a type-I band alignment. Moreover, the electronic properties of single-layer Ge3N4 are investigated under applied external in-plane strain. It is shown that while the indirect gap behavior of Ge3N4 is unchanged by the applied strain, the energy band gap increases (decreases) with tensile (compressive) strain. © 2021 Elsevier B.V.