Band-Gap and Band-Edge Engineering of Multicomponent Garnet Scintillators from First Principles

Band-gap engineering for removing shallow traps in rare-earth Lu3Al5O12 garnet scintillators using Ga3+ doping

M. Fasoli,1 A. Vedda,1 M. Nikl,2 C. Jiang,3 B. P. Uberuaga,3 D. A. Andersson,3 K. J. McClellan,3 and C. R. Stanek3,* 1Department of Materials Science, University of Milano-Bicocca, Milan 20125, Italy 2Institute of Physics AS CR, Prague 162 53, Czech Republic 3MST-8 Structure and Property Relations, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, USA (Received 4 August 2011; publis...

Band structure engineering of TiO2 from first-principles calculations

First principles elaboration of low band gap ladder-type polymers.

Ladder-type polymers, obtained by small modifications of the atomic structure of ladder-type polythiophene, are studied using density-functional theory calculations. Within the local-density and GW approximations, it is found that upon a simple substitution of the sulfur atoms by nitrogen and boron atoms, the band structure of the resulting polymer exhibits band overlap between the occupied and...

Band gap engineering of FeS2 under biaxial strain: a first principles study.

The promising photovoltaic activity of pyrite (FeS2) is attributed to its excellent optical absorptivity and earth abundance, but its band gap, 0.95 eV, is slightly lower than the optimum value of 1.3 eV. Here we report the first investigation of strained FeS2, whose band gap can be increased by ∼0.3 eV. The influence of uniaxial and biaxial strains on the atomic structure as well as the electr...

Unfolding first-principles band structures.

A general method is presented to unfold band structures of first-principles supercell calculations with proper spectral weight, allowing easier visualization of the electronic structure and the degree of broken translational symmetry. The resulting unfolded band structures contain additional rich information from the Kohn-Sham orbitals, and absorb the structure factor that makes them ideal for ...