27 citations · 98 across the 7 of their papers we have counts for
7 papers
First-principles finite-size correction schemes for point defects of CuN
Abdul M. Reyes, Sebastian E. Reyes-Lillo, Eduardo Menéndez-Proupin
Point defects play a key role in determining semiconductor properties, such as electrical conductivity and photoluminescence, and often enable functional behavior. Accurate first-p…
Mixed-anion mixed-cation perovskite (FAPbI)(MAPbBr): an ab-initio molecular dynamics study
Eduardo Menéndez-Proupin, Shivani Grover, Ana L. Montero-Alejo +3
Mixed-anion mixed-cation perovskites with (FAPbI)(MAPbBr) composition have allowed record efficiencies in photovoltaic solar cells, but their atomic-scale behav…
Phenomenological model for long wavelength optical modes in transition-metal dichalcogenide monolayer
C. Trallero-Giner, E. Menéndez-Proupin, E. Suárez Morell +2
Transition metal dichalcogenides (TMDs) are an exciting family of 2D materials; a member of this family, MoS, became the first measured monolayer semiconductor. In this article…
On the accuracy of the HSE hybrid functional to describe many-electron interactions and charge localization in semiconductors
Mauricio A. Flores, Walter Orellana, Eduardo Menéndez-Proupin
Hybrid functionals, which mix a fraction of Hartree-Fock (HF) exchange with local or semilocal exchange, have become increasingly popular in quantum chemistry and computational mat…
Self-compensation in phosphorus-doped CdTe
Mauricio A. Flores, Walter Orellana, Eduardo Menéndez-Proupin
We investigate the self-compensation mechanism in phosphorus-doped CdTe. The formation energies, charge transition levels, and defects states of several P-related point defects sus…
First-principles DFT + GW study of the Te antisite in CdTe
Mauricio A. Flores, Eduardo Menéndez-Proupin, Walter Orellana
Formation energies, charge transitions levels, and quasiparticle defect states of the tellurium antisite in CdTe are addressed within the DFT${0.05cm}+{0.05…
Tellurium vacancy in cadmium telluride revisited: size effects in the electronic properties
E. Menéndez-Proupin, W. Orellana
The quantum states and thermodynamical properties of the Te vacancy in CdTe are addressed by first principles calculations, including the supercell size and quasiparticle correctio…