(608c) Band Edge Engineering of Hydroxide Nanoparticles for Semiconductor and Electrochemical Applications

Band Edge Engineering of Hydroxide Nanoparticles
for Semiconductor and Electrochemical Applications

Matthias J. Young, Nicholas M. Bedford, Tatyana Kiryutina, Taylor J. Woehl

The band edge properties of a material largely
determine its viability as an active material for optoelectronic,
photochemical, and electrochemical applications, among others. Layered double
hydroxides (LDHs) are a class of semiconducting materials which have garnered
recent interest due to their (photo)catalytic, electrochemical, and
corrosion-resistant properties. In this work, we examine the effect of cation
composition on the band gap and band edge positions in a range of LDH
structures. We employ atomistic materials simulations to model the band edge
properties of LDH structures with structures comprised of various +2 cations (e.g.
Co,Mg,Ni) and +3 cations (e.g. Al,Cr,V).This modelling is compared and contrasted with the
experimental optical properties of LDH nanoparticles. We also explore the
effect of substitutional dopants and point defects on the band edge properties
of Mg-Al LDHs. LDH nanoparticles are synthesized using coprecipitation
and their structural properties are evaluated using TEM and synchrotron
characterization techniques. A subset of these LDH structures are also
evaluated for their electrochemical and optoelectronic properties.