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

<p>Data supporting the findings of the work:</p> <p>M. Tharrault, S. Ayari, M. Arfaoui, E. Desgu&eacute;, R. Le Goff, P. Morfin, J. Palomo, M. Rosticher, S. Jaziri, B. Pla&ccedil;ais, P. Legagneux, F. Carosella, C. Voisin, R. Ferreira and E. Baudin,&nbsp;<strong>The optical absorption in semiconductor to semimetal PtSe2 arises from direct transitions</strong><em>, <a href="https://doi.org/10.48550/arXiv.2311.01847">arXiv:2311.01847 [cond-mat.mtrl-sci]</a></em>.</p> <p>&nbsp;</p> <p>The sample names in this study match those used in the <strong>Raman spectroscopy focused study</strong> <a href="https://doi.org/10.1088/2053-1583/ad1e79">https://doi.org/10.1088/2053-1583/ad1e79</a>. Data from that study can be accessed at <a href="https://doi.org/10.5281/zenodo.8256907">https://doi.org/10.5281/zenodo.8256907</a>.</p> <p>See the Supplemental Material for extra details.</p> <p>&nbsp;</p> <p>Files available:</p> <p><strong>Optical absorption spectroscopy.zip:</strong> reflectance, transmittance, real and imaginary 2D optical conductivity for exfoliated and MBE samples.</p> <p><strong>Differential reflectance with temperature.zip:</strong> differential reflectance Delta R / R pour 4 exfoliated thin samples and temperatures from 290K to 440K.</p> <p><strong>Layers label attribution.txt:</strong> number of layers for each sample.</p> <p><strong>Selected samples fig1.txt: </strong>list of samples displayed in the figure 1 of the publication.</p> <p><strong>Band diagrams.zip:</strong> 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.</p> <p><strong>Optical conductivity DFT.zip:</strong> real 2D optical conductivity and jDOS computed using GGA-IPA for 1-12L and AB stacked bilayers.</p> <p><strong>Optical absorption 1L different models.csv:</strong> GGA-IPA, GW-IPA, GW-BSE and HSE06-IPA real 2D optical conductivities for the monolayer.</p> <p><strong>1L optical absorption with temperature DFT.csv</strong>: 2D real optical conductivity of 1L PtSe2 computed with EPW/ZG Quantum Espresso package for T = 0 K to 450 K.</p> <p><strong>1L electronic spectral function with temperature.zip:</strong> electronic spectral function for 1L PtSe2 for T = 0, 300 and 450 K.</p> <p><strong>Atomic orbitals decomposition.zip:</strong> band diagrams and the corresponding orbital components, as displayed in Supplemental Material.</p> <p><strong>Electronic bandgap correction.txt:</strong> GGA computed bandgaps and corrected by the energy shift.</p>