Uniaxial strain-modulated electronic structures of Cd<i>X</i> (<i>X</i> = S, Se, Te) from first-principles calculations: A comparison between bulk and nanowires

Uniaxial strain-modulated electronic structures of CdX (X = S, Se, Te) from first-principles calculations: A comparison between bulk and nanowires

Xiang Linlin, Yang Shenyuan^†

(color online) The variations of (a) bond lengths and , and (b) band gap for CdSe bulk as a function of uniaxial [0001] strain. (c) The band structure of unstrained CdSe bulk along the [0001] direction. (d) The isosurfaces of charge density of the CH, HH, and CBM states of unstrained CdSe bulk. The isosurface value is 0.005 e/Å . (e) The variation of electron effective mass for CdSe bulk as a function of CBM–HH energy difference . (f) The variation of hole effective mass for CdSe bulk as a function of uniaxial [0001] strain. The inset in panel (a) shows the atomic structure of the unit cell of wurtzite CdSe bulk. The parameters and are the axial and nonaxial bonds, respectively, while α and β denote the bond angles. Red and gray spheres represent Cd and Se atoms, respectively.