Search

Abstract Using first principles calculations we unveil the interfacial strain relaxation in (wurtzite-InAs) n /(zinc-blend-InSb) m multilayer specimens. We have shown that the distribution of strain along the growth direction depends on the relative thickness of the segments of the multilayer. The observed result has been explained in view of the propagation of lattice deformation due to lattice mismatch between InAs and InSb. To the end we have demonstrated that the fine tuning of the strain with the thickness of layers can be exploited to vary the band gap along the length of the multilayer. The modulation of the band gap in a multilayer system finds various applications in designing optoelectronic devices. Highlights • Strain profile in (InAs) n /(InSb) m multilayer systems, using first principles density functional theory calculations, is reported. • The role of relative thickness of the components of the multilayers in strain distribution is discussed. • The modulation of band gap along the length of the multilayer due to the strain distribution has been demonstrated. [ABSTRACT FROM AUTHOR]

The phase stability of zirconia (ZrO 2) under external perturbation draws the attention of researchers, as it governs the practical use of this material in technological applications. In this article, the phase transition in zinc oxide (ZnO) doped ZrO 2 is addressed by exploiting complementary methodologies, X-ray diffraction, and Raman spectroscopic measurements. We have observed a pressure-induced partial phase transformation in the doped ZrO 2 system for a compacting pressure of less than 1 GPa. It is noteworthy that the level of compacting pressure used in this study is much lower than the range of pressure, reported in the literature, for observing phase transition in pure and doped ZrO 2 using other high-pressure experiments. To understand the underlying dynamics of low pressure-induced phase transformation, we carried out density functional theory calculations for the doped supercell. We have discussed the local bonding environment around the dopant metal ion (Zn2+ in the present case), which, we believe, leads to the phase evolution in a real system. [ABSTRACT FROM AUTHOR]