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Title: Structural, vibrational, and electronic properties of single-layer hexagonal crystals of group IV and v elements
Authors: Özdamar, Burak
Özbal, Gözde
Çınar, Mustafa Neşet
Sevim, Koray
Kurt, Gizem
Kaya, Birnur
Sevinçli, Haldun
Keywords: Density Functional Theory
Lattice dynamics
Hexagonal geometry
2-dimensional systems
Publisher: American Physical Society
Source: Özdamar, B., Özbal, G., Çınar, M. N., Sevim, K., Kurt, G., Kaya, B., and Sevinçli, H. (2018). Structural, vibrational, and electronic properties of single-layer hexagonal crystals of group IV and v elements. Physical Review B, 98(4). doi:10.1103/PhysRevB.98.045431
Abstract: Using first-principles density functional theory calculations, we investigate a family of stable two-dimensional crystals with chemical formula A2B2, where A and B belong to groups IV and V, respectively (A=C, Si, Ge, Sn, Pb; B=N, P, As, Sb, Bi). Two structural symmetries of hexagonal lattices P6m2 and P3m1 are shown to be dynamically stable, named as α- and β -phases correspondingly. Both phases have similar cohesive energies, and the α phase is found to be energetically favorable for structures except CP, CAs, CSb, and CBi, for which the β phase is favored. The effects of spin-orbit coupling and Hartree-Fock corrections to exchange correlation are included to elucidate the electronic structures. All structures are semiconductors except CBi and PbN, which have metallic character. SiBi, GeBi, and SnBi have direct band gaps, whereas the remaining semiconductor structures have indirect band gaps. All structures have quartic dispersion in their valence bands, some of which make the valence band maximum and resemble a mexican-hat shape. SnAs and PbAs have purely quartic valence band edges, i.e., E-αk4, a property reported for the first time. The predicted materials are candidates for a variety of applications. Owing to their wide band gaps, CP, SiN, SiP, SiAs, GeN, GeP can find their applications in optoelectronics. The relative band positions qualify a number of the structures as suitable for water splitting, where CN and SiAs are favorable at all pH values. Structures with quartic band edges are expected to be efficient for thermoelectric applications.
ISSN: 2469-9950
Appears in Collections:Materials Science and Engineering / Malzeme Bilimi ve Mühendisliği
Physics / Fizik
Scopus İndeksli Yayınlar Koleksiyonu / Scopus Indexed Publications Collection
WoS İndeksli Yayınlar Koleksiyonu / WoS Indexed Publications Collection

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