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7 papers · 2 filters
Inevitable Si surface passivation prior to III-V/Si epitaxy: A strong impact on wetting properties
S. Pallikkara Chandrasekharan, D. Gupta, C. Cornet +1
Here, we quantitatively estimate the impact of the inevitable Si surface passivation prior to III-V/Si hetero-epitaxy on the surface energy of the Si initial substrate, and explore…
Quantum tailoring of electronic properties in covalently functionalized graphene: application to ammonia gas detection
A. Dammak, F. Raouafi, A. Cavanna +5
Functionalized graphene offers great potential in the field of rapid detection of gases at room temperature. We performed first-principles calculations to study the suitability of…
Defect tolerance of lead-halide perovskite (100) surface relative to bulk: band bending, surface states, and characteristics of vacancies
Oleg Rubel, Xavier Rocquefelte
We characterized the formation of vacancies at a surface slab model and contrasted the results with the bulk of lead-halide perovskites using cubic and tetragonal CsPbI as repr…
Carrier-Density Control of the Quantum-Confined 1-TiSe Charge-Density-Wave
T. Jaouen, A. Pulkkinen, M. Rumo +9
Using angle-resolved photoemission spectroscopy, combined with first principle and coupled self-consistent Poisson-Schrödinger calculations, we demonstrate that potassium (K) atoms…
Determination of III-V/Si absolute interface energies: impact on wetting properties
S. Pallikkara Chandrasekharan, I. Lucci, D. Gupta +2
Here, we quantitatively determine the impact of III-V/Si interface atomic configuration on the wetting properties of the system. Based on a description at the atomic scale using de…
Primitive to conventional geometry projection for efficient phonon transport calculations
Xun Li, Simon Thebaud, Lucas Lindsay
The primitive Wigner-Seitz cell and corresponding first Brillouin zone (FBZ) are typically used in calculations of lattice vibrational and transport properties as they contain the…