Janus zirconium halide ZrXY (X, Y = Br, Cl and F) monolayers with high lattice thermal conductivity and strong visible-light absorption.

In this work, the structural, mechanical, and electronic properties of Janus zirconium halide monolayers have been systematically investigated using the first-principles calculations. After verifying the mechanical and dynamical stability of these monolayers, their electronic band structures have been predicted. These Janus monolayers have band gaps of 1.51-1.96 eV, which indicates their suitability for visible light absorption. The relaxation time and mobility of charge carriers are estimated using deformation potential theory, and the mobility of these monolayers has been predicted to be of the order ∼102 cm2 V-1 s-1. The lattice thermal conductivity has been calculated by solving the phonon Boltzmann transport equation using ShengBTE software. At 300 K, the in-plane lattice thermal conductivity has values of 76.94, 54.18, and 95.87 W m-1 K-1 for ZrBrCl, ZrBrF, and ZrClF monolayers, respectively. The higher group velocity and small anharmonic three-phonon scattering rate are the main reasons for the high lattice thermal conductivity of the ZrClF monolayer. The real and imaginary parts of the dielectric function are calculated to find the absorption coefficients and these monolayers have a high absorption coefficient of the order ∼106 cm-1 in the visible light range. Our results show that Janus zirconium halide monolayers are potential candidates for optoelectronic and photocatalytic applications.

Understanding the adsorption behavior of surface active molecules on ZnO nanostructures by experimental and first-principles calculations.

Zinc oxide (ZnO) nanostructures with different morphologies are prepared in the presence of surface active molecules such as sodium dodecyl sulphate (SDS), Tween 80 and Triton X-100 by a chemical method. The experimental and first principles methods are employed to understand the microscopic origin of the asymmetric growth mechanism of ZnO in the presence of various surface active molecules. Effect of increase in the amount of surface active molecules and temperature is studied on the growth morphology of ZnO. An innovative method is developed to synthesize ZnO nanowires (NWs) in the presence of SDS. Spherical nanoparticles (NPs) to spherical clusters are obtained in the presence of Triton X-100 and Tween 80. These results are then supported by first principles calculations. The adsorption of the -OH functional group on both polar and nonpolar surfaces of ZnO is modelled by using density functional theory (DFT). The calculated binding energy (BE) is almost equivalent on both the surfaces with no preference on any particular surface. The calculated value of BE shows that the -OH group is physio-adsorbed on both the surfaces. This results in the spherical morphology of nanoparticles prepared in the presence of Tween 80. Bader charge analysis shows that the charge transfer mainly takes place on top two layers of the ZnO(101[combining macron]0) surface. The absence of high values of electron localization function (ELF) reflects the lack of covalent bonding between the -OH group and the ZnO(101[combining macron]0) surface.