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: 2Citation - Scopus: 2Tuning Thermal Transport in Graphene Via Combinations of Molecular Antiresonances(Elsevier Ltd., 2018) Sevim, Koray; Sevinçli, HaldunWe propose a method to engineer the phonon thermal transport properties of low dimensional systems. The method relies on introducing a predetermined combination of molecular adsorbates, which give rise to antiresonances at frequencies specific to the molecular species. Despite their dissimilar transmission spectra, thermal resistances due to individual molecules remain almost the same for all species. On the other hand, thermal resistance due to combinations of different species are not additive and show large differences depending on the species. Using a toy model, the physics underlying the violation of resistance summation rule is investigated. It is demonstrated that equivalent resistance of two scatterers having the same resistances can be close to the sum of the constituents or ∼ 70% of it depending on the relative positions of the antiresonances. The relative positions of the antiresonances determine the net change in transmission, therefore the equivalent resistance. Since the entire spectrum is involved in phonon spectrum changes in different parts of the spectrum become important. Performing extensive first-principles based computations, we show that these distinctive attributes of phonon transport can be useful to tailor the thermal transport through low dimensional materials, especially for thermoelectric and thermal management applications.Article Citation - WoS: 134Citation - Scopus: 137Structural, Vibrational, and Electronic Properties of Single-Layer Hexagonal Crystals of Group Iv and V Elements(American Physical Society, 2018) Özdamar, Burak; Özbal, Gözde; Çınar, Mustafa Neşet; Sevim, Koray; Kurt, Gizem; Kaya, Birnur; Sevinçli, HaldunUsing 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.