Structural, Electronic and Optical Properties of Transition Metal Dichalcogenides Layer PtS₂(Se₂) for Nano Devices Applications

Abstract

Monolayer materials are promising material in applications, such as possess some layers with sturdy in-plane bonds. These materials represents two-dimensional (2D) materials which are possess a vertical weak Van der Waals (VdW) interactions sandwiched among the neighboring sheets. These structures of layers offer the chance to be split to free atomic layers. So new class material with two dimensional transition metal dichalcogenides which includes PtS2 (Se2) have unique geometric structural, electronic and optical properties are studied. It has attracted the attention of many researchers for its extensive applications in (catalysis, sensing, electronics, and optoelectronics devices). It has been disclosed from the outcomes that these monolayers are dynamically stable according to the phonon calculations. Also, the direct band gaps located at K point for MoS2 and MoSe2 are 1.67 eV and 1.484 eV and for PtS2 and PtSe2 located between Γ-M points are 1.887 and 1.66, respectively. Also, the PtS2 have indirect band gap of about 1.775 eV situated at KΓ- ΓM and for PtSe2 is 1.401 eV at Γ- ΓM path. The results show that the maximum absorption coefficients are between 14×104 and 16.4×104 cm-1 for PtS2 and MoSe2, respectively. Besides, the maximum conductivities are between 2.09×101 and 3.65×1015 1/s for PtSe2 and MoS2, and the major values Likewise, the optical properties determined over rang energy 0.30 eV. The work function is equal 6.197eV for PtS2 and 5.628eV for PtSe2. It has been shown by studying photon dispersion of both monolayers that it is stable because it does not contain imaginary frequencies.

Tuning of Electronic and Optical Properties of PtS2 Monolayer Using Stacking Engineering

“…Out of all the structures constructed, the static value R 0 xx ( ω ) for the most stable structures, i.e., m‐PtS 2 and AA 1 , is 0.041 and 0.214, respectively. [ 56 ] This means that b‐PtS 2 with AA 1 configuration can reflect up to 21% of the incident light if polarized along parallel direction. On the other hand, the static value of R 0 zz ( ω ) for m‐PtS 2 and AA 1 configuration is 0.041 and 0.142, respectively.…”