Nguyen Thi Han

TL;DR: In this paper, the critical orbital hybridizations in Li-O and Ge-O bonds are clearly examined through the optimal geometric structure, the atom-dominated electronic energy spectrum, the spatial charge densities, atom and orbital-decomposed van Hove singularities, and the strong optical responses.

TL;DR: In this paper, the critical multi-orbital hybridizations in Li−O and Si−O bonds were identified based on reliable first-principles calculations, and the theoretical framework could be generalized to explore the essential properties of cathode and anode materials of oxide compounds.

TL;DR: Li2SiO3 compound exhibits unique electronic and optical properties as mentioned in this paper, including a large red shift of the onset frequency due to the extremely strong excitonic effect, the polarization of optical properties along three-directions, various optical excitations structures and the most prominent plasmon mode in terms of dielectric functions, energy loss functions, absorption coefficients and reflectance spectra.

TL;DR: In this paper, the three-dimensional ternary LiFeO2 compound presents various unusual properties and the main features are thoroughly explored by using many-body perturbation theory.

TL;DR: In this paper , a study on the electronic and optical properties of perovskite solar cells containing the orthorhombic phases CH3NH3SnI3 and CH(NH2)2snI3 is conducted.