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Bandgap engineering of low-dimensional materials forms a robust basis foradvancements in optoelectronic technologies. Platinum diselenide (PtSe2)material has shown various electronic features when going from bulk tomonolayer (ML). In this work, density functional theory (DFT) plus van derWaals (vdW) corrections have been considered to study the structural andelectronic properties of different PtSe2 systems, namely ML, bilayer (BL),trilayer (TL), fourlayer (FL) and bulk. In particular, various vdW correctionshave been tested to describe the inter-layer interaction of PtSe2 material.According to the comparison with the available experimental data, the vdWcorrections vdW-DF and rVV10 gave the most accurate results. In fact, ourfindings show that while vdW corrections have no significant effect on theelectronic structure of bulk PtSe2, they alter that of the PtSe2 BL, TL and FLmaterials. Furthermore, our calculation revealed that by decreasing the numberof layers, the interlayer distance increases. In fact, a correlation betweenthe interlayer distance and the bandgap feature was obtained. Indeed, thebandgap of PtSe2 material increases with the increase of this distance, due tothe energy shift of the Se-pz dominated conduction and valence bands. Moreover,the control of the interlayer distance via vertical compressive strain led tothe bandgap tuning of semiconductor PtSe2 BL. Indeed, a semi-metal character ofPtSe2 BL can be obtained under 17% vertical strain. Our work shows a deepunderstanding of the correlation between the structural and electronicproperties, and thus a possibility to tune the bandgap by strain means.

Layer-number and strain effects on the structural and electronic properties of PtSe2 material