Strain and Band-Gap Engineering in Ge - Sn Alloys via P Doping

Band gap engineering of bulk ZrO2 by Ti doping.

It has been experimentally observed that Ti doping of bulk ZrO(2) induces a large red-shift of the optical absorption edge of the material from 5.3 to 4.0 eV [Livraghi et al., J. Phys. Chem. C, 2010, 114, 18553-18558]. In this work, density functional calculations based on the hybrid functional B3LYP show that Ti dopants in the substitutional position to Zr in the tetragonal lattice cause the f...

Strain engineering via amorphization and recrystallization in Si/Ge heterostructures

Bandgap tunability in Zn(Sn,Ge)N(2) semiconductor alloys.

ZnSn1-x Gex N2 direct bandgap semiconductor alloys, with a crystal structure and electronic structure similar to InGaN, are earth-abundant alternatives for efficient, high-quality optoelectronic devices and solar-energy conversion. The bandgap is tunable almost monotonically from 2 eV (ZnSnN2 ) to 3.1 eV (ZnGeN2 ) by control of the Sn/Ge ratio.

Band-gap engineering via local environment in complex oxides

We examine band-structure engineering in extremely tetragonal ferroelectric perovskites (ABO3) to make these materials suitable for photovoltaic applications. Using first-principles calculations, we study how B-site ordering, lattice strain, cation identity, and oxygen octahedral cage tilts affect the energies and the compositions of the valence and conduction bands. We find that extreme tetrag...

Band gap engineering strategy via polarization rotation in perovskite ferroelectrics

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