Theoretical investigation of structural, vibrational, electronic, and elastic properties of ultra-thin anisotropic materials

Dimensional reduction in materials leads to significant improvements and changes in various properties due to quantum phenomena and intense confinement of electrons. Since the separation of graphene from bulk graphite in 2004, many different materials with layered bulk structures have been experimentally introduced into the literature, including hexagonal boron nitride (BN), transition metal dichalcogenides (TMDs), and inplane anisotropic monolayer black phosphorus (BP). Among ultra-thin materials, anisotropic materials have attracted attention due to their distinct orientation-dependent vibrational, electronic, optical, and mechanical features and have been shown to have high potential for special applications such as polarization-sensitive photodetectors, orientation dependent optoelectronic devices, and orientation-sensitive sensors. The aim of this thesis is to predict the stable structures of ultra-thin anisotropic materials such as HfTe5, TiX5, TaX3 (X:S, Se, Te), bismuthene and magnetic MnPS3 nanoribbons and to understand their structural, magnetic, vibrational, electronic, optical and elastic properties on a physical basis by performing density functional theory (DFT)-based first-principles calculations. Preliminary data via STM images are presented for the potential experimental characterization of possible defects and oxidized structures of the single-layer HfTe5, whose predicted stable structure. The existence of stable structures of titanium-based penta calcogenides is predicted and the direction-dependent properties of the stable phases are investigated. The dynamic stability of Ta-based trichalcogens exhibiting anisotropy different from TiS3 and ZrS3 has been investigated and their crystal-orientation dependent elastic properties are analysed. In addition, in the tilted α-bismuth known as the α phase, the identification of the external strain direction through the Raman spectrum is examined. The reduction of in-plane anisotropy to 1 dimension is studied through the edge type- and width- dependent properties in magnetic MnPS3 nanoribbons. Our findings are important for the prediction of novel anisotropic materials