P04: First-Principles Engineering of Optical and Transport Properties of
CuI: Effects of Doping, Alloying and Disorder
Prof. Dr. Silvana Botti
We will perform predictive calculations of electronic band structures, transport coefficients and optical
spectra of realistic samples of copper iodide transparent conductors, using and further developing the best
available theoretical and computational approaches for electronic excitations in solids. We will simulate
directly the systems investigated in the other projects of the Research Unit, starting from crystalline and
intrinsic p-type CuI, and moving then to property engineering by doping, alloying and amorphization. To
this aim, we will perform a first-principles extensive search of useful dopants, using a recently developed
computational workflow to scan efficiently the entire periodic table, in search of substitutional impurities
that can enhance charge carrier concentration without compromising mobility and transparency. We will
then also consider off-stoichiometric CuI and the formation of ternary alloys. Finally, we will include
structural disorder to model amorphous CuI alloys. The best candidate systems will be passed forward for
accurate electronic characterization beyond standard density-functional theory (DFT), applying Green's
function methods in the framework of many-body perturbation theory and new approximations for DFT
and time-dependent DFT, that we have derived from many-body perturbation theory. The large amount of
data collected during the study will be used at the final step to extract design rules for improved transparent
conductors, using machine learning data analysis.
