146 citations · 1.2k across the 45 of their papers we have counts for
3 papers · 2 filters
Effects of hole doping on the electronic and optical properties of transparent conducting copper iodide
Michael Seifert, Miguel A. L. Marques, Silvana Botti
Zincblende copper iodide has been attracting growing interest as p-type semiconductor for applications in transparent electronics and transparent thermoelectrics. A key step toward…
Symmetry-based computational search for novel binary and ternary 2D materials
Hai-Chen Wang, Jonathan Schmidt, Miguel A. L. Marques +2
We present a symmetry-based exhaustive approach to explore the structural and compositional richness of two-dimensional materials. We use a ``combinatorial engine'' that constructs…
Efficient and improved prediction of the band offsets at semiconductor heterojunctions from meta-GGA density functionals
Arghya Ghosh, Subrata Jana, Tomáš Rauch +6
Accurate theoretical prediction of the band offsets at interfaces of semiconductor heterostructures can often be quite challenging. Although density functional theory has been reas…