The optical absorption in semiconductor to semimetal PtSe2 arises from direct transitions - Supporting data

Data supporting the findings of the work:

M. Tharrault, S. Ayari, M. Arfaoui, E. Desgué, R. Le Goff, P. Morfin, J. Palomo, M. Rosticher, S. Jaziri, B. Plaçais, P. Legagneux, F. Carosella, C. Voisin, R. Ferreira and E. Baudin, The optical absorption in semiconductor to semimetal PtSe2 arises from direct transitions, arXiv:2311.01847 [cond-mat.mtrl-sci].

The sample names in this study match those used in the Raman spectroscopy focused study https://doi.org/10.1088/2053-1583/ad1e79. Data from that study can be accessed at https://doi.org/10.5281/zenodo.8256907.

See the Supplemental Material for extra details.

Files available:

Optical absorption spectroscopy.zip: reflectance, transmittance, real and imaginary 2D optical conductivity for exfoliated and MBE samples.

Differential reflectance with temperature.zip: differential reflectance Delta R / R pour 4 exfoliated thin samples and temperatures from 290K to 440K.

Layers label attribution.txt: number of layers for each sample.

Selected samples fig1.txt: list of samples displayed in the figure 1 of the publication.

Band diagrams.zip: Band diagrams for GGA-computed 1-12L and AB stacked bilayers as well as GW and HSE06 computed 1L and the k-points path used for the diagrams.

Optical conductivity DFT.zip: real 2D optical conductivity and jDOS computed using GGA-IPA for 1-12L and AB stacked bilayers.

Optical absorption 1L different models.csv: GGA-IPA, GW-IPA, GW-BSE and HSE06-IPA real 2D optical conductivities for the monolayer.

1L optical absorption with temperature DFT.csv: 2D real optical conductivity of 1L PtSe2 computed with EPW/ZG Quantum Espresso package for T = 0 K to 450 K.

1L electronic spectral function with temperature.zip: electronic spectral function for 1L PtSe2 for T = 0, 300 and 450 K.

Atomic orbitals decomposition.zip: band diagrams and the corresponding orbital components, as displayed in Supplemental Material.

Electronic bandgap correction.txt: GGA computed bandgaps and corrected by the energy shift.