Hasan Sahin

h-AlN-Mg(OH)2 van der Waals bilayer heterostructure: Tuning the excitonic characteristics

C.B. and R.T.S. acknowledge the support from TUBITAK Project No. 114F397. H.S. acknowledges support from Bilim Akademisi—The Science Academy, Turkey, under the BAGEP program. H.S. acknowledges financial support from the Scientific and Technological Research Council of Turkey (TUBITAK) under Project No. 116C073. A.R. and A.D. acknowledge financial support from the European Research Council (Grant No. ERC-2015-AdG694097), Spanish Grant No. FIS2013-46159-C3-1-P, Grupos Consolidados (Grant No. IT578-13), and AFOSR Grants No. nFA2386-15-1-0006 AOARD 144088, No. H2020-NMP-2014, Project MOSTOPHOS (Grant No. 646259), and COST Action Grant No. MP1306 (EUSpec).

Stability, electronic and phononic properties of β and 1T structures of SiTe x (x = 1, 2) and their vertical heterostructures

By performing first-principles calculations, we predict a novel, stable single layer phase of silicon ditelluride, 1T-[Formula: see text], and its possible vertical heterostructures with single layer β-SiTe. Structural optimization and phonon calculations reveal that 1T-[Formula: see text] structure has a dynamically stable ground state. Further analysis of the vibrational spectrum at the [Formula: see text] point shows that single layer 1T-[Formula: see text] has characteristic phonon modes at 80, 149, 191 and 294 [Formula: see text]. Electronic-band structure demonstrates that 1T-[Formula: see text] phase exhibits a nonmagnetic metallic ground state with a negligible intrinsic spin-orbit splitting. Moreover, it is shown that similar structural parameters of 1T-[Formula: see text] and existing β-SiTe phases allows construction of 1T-β heterostructures with a negligible lattice mismatch. In this regard, it is found that two energetically favorable stacking orders, namely AA and [Formula: see text]B, have distinctive shear and layer breathing phonon modes. It is important to note that the combination of semiconducting β-SiTe and metallic 1T-[Formula: see text] building blocks forms ultra-thin Schottky barriers that can be used in nanoscale optoelectronic device technologies.

Quantum-Transport Characteristics of a p–n Junction on Single-Layer TiS3

By using density functional theory and non-equilibrium Greens function-based methods, we investigated the electronic and transport properties of a TiS3 monolayer p-n junction. We constructed a lateral p-n junction on a TiS3 monolayer using Li and F adatoms. An applied bias voltage caused significant variability in the electronic and transport properties of the TiS3 p-n junction. In addition, the spin-dependent current-voltage characteristics of the constructed TiS3 p-n junction were analyzed. Important device characteristics were found, such as negative differential resistance and rectifying diode behaviors for spin-polarized currents in the TiS3 p-n junction. These prominent conduction properties of the TiS3 p-n junction offer remarkable opportunities for the design of nanoelectronic devices based on a recently synthesized single-layered material.

Tuning electronic and magnetic properties of monolayer α-RuCl3 by in-plane strain

By employing density functional theory-based methods, the structural, vibrational, electronic, and magnetic properties of monolayer α-RuCl3 were investigated. It was demonstrated that ferromagnetic (FM) and zigzag-antiferromagnetic (ZZ-AFM) spin orders in the material have very close total energies with the latter being the ground state. We found that each Ru atom possesses a magnetic moment of 0.9 μB and the material exhibits strong magnetic anisotropy. While both phases exhibit indirect gaps, the FM phase is a magnetic semiconductor and the ZZ-AFM phase is a non-magnetic semiconductor. The structural stability of the material was confirmed by phonon calculations. Moreover, dynamical analysis revealed that the magnetic order in the material can be monitored via Raman measurements of the crystal structure. In addition, the magnetic ground state of the material changes from ZZ-AFM to FM upon certain applied strains. Valence and conduction band-edges of the material vary considerably under in-plane strains. Owing to the stable lattice structure and unique and controllable magnetic properties, monolayer α-RuCl3 is a promising material in nanoscale device applications.

Monitoring the effect of asymmetrical vertical strain on Janus single layers of MoSSe via vibrational spectrum

Using first principles calculations, we study the structural and phononic properties of the recently synthesized Janus type single layers of molybdenum dichalcogenides. The Janus MoSSe single layer possesses 2H crystal structure with two different chalcogenide sides that lead to out-of-plane anisotropy. By virtue of the asymmetric structure of the ultra-thin Janus type crystal, we induced the out-of-plane anisotropy to show the distinctive vertical pressure effect on the vibrational properties of the Janus material. It is proposed that for the corresponding Raman active optical mode of the Janus structure, the phase modulation and the magnitude ratio of the strained atom and its first neighbor atom adjust the distinctive change in the eigen-frequencies and Raman activity. Moreover, a strong variation in the Raman activity of the Janus structure is obtained under bivertical and univertical strains. Not only eigen-frequency shifts but also Raman activities of the optical modes of the Janus structure exhibit distinguishable features. This study reveals that the vertical anisotropic feature of the Janus structure under Raman measurement allows us to distinguish which side of the Janus crystal interacts with the externals (substrate, functional adlayers, or dopants).

Monolayer AsTe2: Stable Robust Metal in 2D, 1D and 0D

The structural, phononic, and electronic properties of the monolayer structures of AsTe2 are characterized by performing density functional theory (DFT) calculations. Total energy optimization and phonon calculations reveal that single layers of the 2H-AsTe2 and 1T-AsTe2 phases form dynamically stable crystal structures. Electronic structure analysis also shows that both 2H and 1T phases have nonmagnetic metallic character. It is also predicted that the metallic nature of the ultra-thin both 2H-AsTe2 and 1T-AsTe2 structures remain unchanged even under high biaxial strain values. For further examination of the dimensionality effect in the robust metallicity in 2D AsTe2 phases, electronic characteristics of 1D nanoribbons and 0D quantum dots are also investigated. It is found that independent from the dimension and crystallographic orientations 0D and 1D structures of 2H- and 1T-AsTe2 structures have metallic behavior. It is found that single layers of AsTe2 are quite promising materials for nanodevice applications owing to the robust metallic character.

Strain Engineering of 2D Materials

When bulk structures are thinned down to their monolayers, degree of orbital interactions, mechanical properties and electronic band dispersion of the crystal structure become highly sensitive to the amount of applied strain. The source of strain on the ultra-thin lattice structure can be (1) an external device or a flexible substrate that can stretch or compress the structure, (2) the lattice mismatch between the layer and neighboring layers or (3) stress induced by STM or AFM tip.

Silicene on Ag Substrate

The isolation of graphene sheets from its parent crystal graphite has given the kick to experimental research on its prototypical 2D elemental cousin, silicene (Brumfiel 2013). Unlike graphene, silicene lacks a layered parent material from which it could be derived by exfoliation, as mentioned in Chap. 2 Hence, the efforts of making the silicene dream a reality were focused on epitaxial growth of silicene on substrates. The first synthesis of epitaxial silicene on silver (111) (Vogt et al. 2012; Lin et al. 2012) and zirconium diboride templates (Fleurence et al. 2012) and next on an iridium (111) surface (Meng et al. 2013), has boosted research on other elemental group IV graphene-like materials, namely, germanene and stanene (Matthes et al. 2013; Xu et al. 2013). The boom is motivated by several new possibilities envisaged for future electronics, typically because of the anticipated very high mobilities for silicene and germanene (Ye et al. 2014), as well as potential optical applications (Matthes et al. 2013). It is also fuelled by their predicted robust 2D topological insulator characters (Liu et al. 2011; Ezawa 2012) and potential high temperature superconductor character (Chen et al. 2013; Zhang et al. 2015). One of the most promising candidates as a substrate is Ag because from the studies of the reverse system, where Ag atoms were deposited on silicon substrate, it was known that Ag and silicon make sharp interfaces without making silicide compounds (Le Lay 1983). Indeed, studies on synthesis and characterization of silicene is mainly focused on using Ag(111) as substrates and hence we think it is important to understand this particular system. In this chapter, we present the experimental and theoretical studies investigating the atomic and electronic structure of silicene on Ag substrates.

Stable monolayer α-phase of CdTe: strain-dependent properties

CdTe is a well known and widely used binary compound for optoelectronic applications. In this study, we propose the thinnest, free standing monolayer of CdTe which has a tetragonal-PbO (α-PbO) symmetry. The structural, electronic, vibrational and strain dependent properties are investigated by means of first principles calculations based on density functional theory. Our results demonstrate that monolayer α-CdTe is a dynamically stable and mechanically flexible material. It is found that the thinnest monolayer crystal of CdTe is a semiconductor with a direct band gap of 1.95 eV, which corresponds to red light in the visible spectrum. Moreover, it is found that the band gap can be tunable under biaxial strain. With its strain-controllable direct band gap within the visible spectrum, the stable α-phase of monolayer CdTe is a suitable candidate for optoelectronic device applications.