Electronic and optical properties of CuGaS2 nanowires: a study of first principle calculations

摘要: In this work we study the electronic and optical properties of fully relaxed CuGaS2 nanowires using pseudo-potential density functional method. our calculations have investigated with two shapes hexagonal triangular their corresponding diameters in order 8 to 15 A (1–10) growth direction. For bulk, geometrical parameters such as anion displacement equilibrium lattice constant agree well other theoretical experimental results. We shown that for nanowires, there is an important contraction Cu-S Ga-S bond lengths wires 2.1% 1.24% bulk value. addition, manuscript band structures atom-projected states been examined. Our results show while nanowire diameter increases, gap decreases. From partial found greatest valence bands involve atoms which are placed at surface. The constants, dielectric function, reflectivity, refractive index absorption analyzed. compared peaks functions blue-shifted. reveal augment nanowires’ size increases. It also related affected by nanowire.