14 citations · 16 across the 7 of their papers we have counts for
7 papers
The impact of interfacial chemistry on the band offset of GaAs/GaO heterostructures
Sofia Apergi, Alfredo Pasquarello, Charles Cornet +1
GaO/GaAs heterojunctions are emerging as promising candidates for next-generation power electronics, photonics, and energy devices, leveraging the high breakdown voltage an…
Full ab initio atomistic approach for morphology prediction of hetero-integrated crystals: A confrontation with experiments
Sreejith Pallikkara Chandrasekharan, Sofia Apergi, Chen Wei +6
Here, we propose a comprehensive first-principle atomistic approach to predict the Wulff-Kaischew equilibrium shape of crystals heterogeneously integrated on a dissimilar material.…
Efficient absolute interface energy calculations for heterostructures: Synergy between localized basis sets and surface passivation techniques
Sreejith Pallikkara Chandrasekharan, Sofia Apergi, Charles Cornet +1
Heterostructures combining diverse physico-chemical properties are increasingly in demand for a wide range of applications in modern science and technology. However, despite their…
Computational assessment of non-polar and polar GaP terminations for photoelectrochemical water splitting
Sofia Apergi, Sreejith Pallikkara Chandrasekharan, Charles Cornet +1
With photoelectrochemical water splitting being one of the most promising approaches for clean energy production and storage, the search for efficient photoelectrode materials is g…
Calculating the Circular Dichroism of Chiral Halide Perovskites: A Tight-Binding Approach
Sofia Apergi, Geert Brocks, Shuxia Tao
Chiral metal halide perovskites have emerged as promising optoelectronic materials for emission and detection of circular polarized visible light. Despite chirality being realized…
Efficient Computation of Metal Halide Perovskites Properties using the Extended Density Functional Tight Binding: GFN1-xTB Method
J. M. Vicent-Luna, S. Apergi, S. Tao
In recent years, metal halide perovskites (MHPs) for optoelectronic applications have attracted the attention of the scientific community due to their outstanding performance. The…
Tuning the Electronic Levels of NiO with Alkali Halides Surface Modifiers for Perovskite Solar Cells
Sofia Apergi, Geert Brocks, Shuxia Tao
Favorable optoelectronic properties and ease of fabrication make NiO a promising hole transport layer for perovskite solar cells. To achieve maximum efficiency, the electronic leve…