Elif Unsal

Technische Universität Dresden | TUD · Institute of Materials Science

In this work, ab initio calculations based on density functional theory and the Landauer formalism are carried out to investigate ballistic thermoelectric properties of T−HfSe2 nanoribbons (NRs). The zigzag-edged NRs are metallic, and they are not included in this study. The armchair NRs possess two types of edge symmetries depending on the number...

By performing density functional theory-based ab initio calculations, Raman-active phonon modes of single-layer two-dimensional (2D) materials and the effect of in-plane biaxial strain on the peak frequencies and corresponding activities of the Raman-active modes are calculated. Our findings confirm the Raman spectrum of the unstrained 2D crystals...

We report an experimental and theoretical investigation of conjugation of 1,6-Hexaneditihiol (HDT) on MoS2 which is prepared by mixing MoS2 structure and HDT molecules in proper solvent. Raman spectra and the calculated phonon bands reveal that the HDT molecules bind covalently to MoS2. Surface morphology of MoS2/HDT structure is changed upon conju...

By performing density functional theory-based ab-initio calculations, Raman active phonon modes of novel single-layer two-dimensional (2D) materials and the effect of in-plane biaxial strain on the peak frequencies and corresponding activities of the Raman active modes are calculated. Our findings confirm the Raman spectrum of the unstrained 2D cry...

Herein, we carried out first-principles calculations based on density functional theory to investigate the effects of surface functionalization with hydrogen atoms on structural, dynamical and electronic properties of Cu2Si monolayer. Pristine Cu2Si, a metallic monolayer, has a planar hexacoordinate structure. Calculations revealed that the most fa...

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 holds the tetragonal-PbO (α-PbO) symmetry. The structural, electronic, vibrational and strain dependent properties are investigated by means of first principles calculations based on den...