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Citation - WoS: 5
Citation - Scopus: 5
Thickness-Dependent Piezoelecticity of Black Arsenic From Few-Layer To Monolayer
(Elsevier, 2023) Akgenç Hanedar, Berna; Ersan, Fatih; Altalhi, Tariq; Yağmurcukardeş, Mehmet; Yakobson, Boris
Ultra-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.
Citation - WoS: 21
Citation - Scopus: 25
Surface Functionalization of the Honeycomb Structure of Zinc Antimonide (znsb) Monolayer: a First-Principles Study
(Elsevier, 2021) Bafekry, A.; Shahrokhi, M.; Yağmurcukardeş, Mehmet; Gogova, D.; Ghergherehchi, M.; Akgenç, B.; Feghhi, S. A. H.
Structural, electronic, optic and vibrational properties of Zinc antimonide (ZnSb) monolayers and their func-tionalized (semi-fluorinated and fully chlorinated) structures are investigated by means of the first-principles calculations. The phonon dispersion curves reveal the presence of imaginary frequencies and thus confirm the dynamical instability of ZnSb monolayer. The calculated electronic band structure corroborates the metallic character with fully-relativistic calculations. Moreover, we analyze the surface functionalization effect on the structural, vibrational, and electronic properties of the pristine ZnSb monolayer. The semi-fluorinated and fully-chlorinated ZnSb monolayers are shown to be dynamically stable in contrast to the ZnSb monolayer. At the same time, semi-fluorination and fully-chlorination of ZnSb monolayer could effectively modulate the metallic elec-tronic properties of pristine ZnSb. In addition, a magnetic metal to a nonmagnetic semiconductor transition with a band gap of 1 eV is achieved via fluorination, whereas a transition to a semiconducting state with 1.4 eV band gap is found via chlorination of the ZnSb monolayer. According to the optical properties analysis, the first ab-sorption peaks of the fluorinated-and chlorinated-ZnSb monolayers along the in-plane polarization are placed in the infrared range of spectrum, while they are in the middle ultraviolet for the out-of-plane polarization. Interestingly, the optically anisotropic behavior of these novel monolayers along the in-plane polarizations is highly desirable for design of polarization-sensitive photodetectors. The results of the calculations clearly proved that the tunable electronic properties of the ZnSb monolayer can be realized by chemical functionalization for application in the next generation nanoelectronic devices.

Photonics / Fotonik

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