134 citations · 390 across the 15 of their papers we have counts for
15 papers
Fast and accurate simulation of Raman spectra of gold-organic systems
Auguste Tetenoire, Vijaya Raghavan Kannan, Mikaël Kepenekian +1
Resolving the spectral Raman signature of molecules grafted on a metallic support is often a difficult task, in which quantum chemistry methods allow for precious additional ration…
Computational Screening and Discovery of Silver-Indium Halide Double Salts
Christos Tyrpenou, G. Krishnamurthy Grandhi, Paola Vivo +2
Perovskite-inspired materials have emerged as promising candidates for both outdoor and indoor photovoltaic applications owing to their favorable optoelectronic properties and redu…
Flexible and Efficient Semi-Empirical DFTB Parameters for Electronic Structure Prediction of 3D, 2D Iodide Perovskites and Heterostructures
Junke Jiang, Tammo van der Heide, Simon Thébaud +11
Density Functional Tight-Binding (DFTB), an approximative approach derived from Density Functional Theory (DFT), has the potential to pave the way for simulations of large periodic…
Three-Dimensional to Layered Halide Perovskites: A Parameter-Free Hybrid Functional Method for Predicting Electronic Band Gaps
Ibrahim Buba Garba, Lorenzo Trombini, Claudine Katan +4
Accurate prediction of electronic band gaps in halide perovskites using density functional theory is crucial for optoelectronic applications. Standard hybrid functionals like HSE a…
Intrinsic Limits of Charge Carrier Mobilities in Layered Halide Perovskites
Bruno Cucco, Joshua Leveillee, Viet-Anh Ha +4
Layered halide perovskites have emerged as potential alternatives to three-dimensional halide perovskites due to their improved stability and larger material phase space, allowing…
Fine Structure of Excitons in Vacancy Ordered Halide Double Perovskites
Bruno Cucco, Claudine Katan, Jacky Even +2
Vacancy ordered halide double perovskites (VODP) have been widely explored throughout the past few years as promising lead-free alternatives for optoelectronic applications. Yet, t…
Electronic Structure and Stability of CsTiX and CsZrX (XBr,I) Vacancy Ordered Double Perovskites
B. Cucco, G. Bouder, L. Pedesseau +4
Vacancy ordered halide perovskites have been extensively investigated as promising lead-free alternatives to halide perovskites for various opto-electronic applications. Among thes…
Phase Transition Induced Carrier Mass Enhancement in 2D Ruddlesden-Popper Perovskites
Michal Baranowski, Szymon J. Zelewski, Mikael Kepenekian +10
There is a variety of possible ways to tune the optical properties of 2D perovskites, though the mutual dependence between different tuning parameters hinders our fundamental under…
Electronic properties of Pb-I deficient lead halide perovskites
Chao Zheng, Oleg Rubel, Mikaël Kepenekian +2
The electronic structure evolution of deficient halide perovskites with a general formula was investigated using the density functional theory. The foc…
The role of lattice mismatch on the emergence of surface states in 2D hybrid perovskite quantum wells
M. Kepenekian, B. Traore, J. -C. Blancon +9
Surface states are ubiquitous to semiconductors and significantly impact the physical properties and consequently the performance of optoelectronic devices. Moreover, surface effec…
Unusual thickness dependence of exciton characteristics in 2D perovskite quantum wells
J. -C. Blancon, A. V. Stier, H. Tsai +12
Understanding the nature and energy distribution of optical resonances is of central importance in low-dimensional materials and its knowledge is critical for designing eff…
Computational design of high performance hybrid perovskite on silicon tandem solar cells
A. Rolland, L. Pedesseau, A. Beck +7
In this study, the optoelectronic properties of a monolithically integrated series-connected tandem solar cell are simulated. Following the large success of hybrid organic-inorgani…
Spin transport in dangling-bond wires on doped H-passivated Si(100)
Mikaël Kepenekian, Roberto Robles, Riccardo Rurali +1
New advances in single-atom manipulation are leading to the creation of atomic structures on H passivated Si surfaces with functionalities important for the development of atomic a…
Elastic transport through dangling-bond silicon wires on H passivated Si(100)
Mikaël Kepenekian, Frederico D. Novaes, Roberto Robles +4
We evaluate the electron transmission through a dangling-bond wire on Si(100)-H (2x1). Finite wires are modelled by decoupling semi-infinite Si electrodes from the dangling-bond wi…
Energetics and stability of dangling-bond silicon wires on H passivated Si(100)
Roberto Robles, Mikaël Kepenekian, Serge Monturet +2
We evaluate the electronic, geometric and energetic properties of quasi 1-D wires formed by dangling bonds on Si(100)-H (2 x 1). The calculations are performed with density functio…