Band gap engineering of PtSe2

Abstract

Besides its predicted promising high electron mobilities at room temperature, PtSe2 bandgap sensitively depends on the number of monolayers combined by van der Waals interaction according to our calculations. We understand this by using bandstructure calculations based on the density functional theory. It was found that the front orbitals of VBM and CBM are contributed mainly from pz and px+y orbitals of Se which are sensitive to the out-plane and in-plane lattice constants, respectively. The van der Waals force enhances the bonding out-of-plane, which in-turn influences the bonding in-plane. We found that the thickness dependent bandgap has the same origin as the strain dependent bandgap, which is from the change of the front orbital interactions. The work shows the flexibilities of tuning the electronic and optical properties of this compound in a wide range.

6 pages, 8 figures

References in corpus (7)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• Two dimensional semiconductors with possible high room temperature mobility
• Type-II Dirac fermions in the PtSe${}_2$ class of transition metal dichalcogenides
• Experimental evidence of type-II Dirac fermions in PtSe2
• Raman Characterization of Platinum Diselenide Thin Films
• Phonon Softening and Direct to Indirect Bandgap Crossover in Strained Single Layer MoSe2
• High quality atomically thin PtSe2 films grown by molecular beam epitaxy

Cited by in corpus (8)

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• Two-dimensional Platinum Diselenide Waveguide-Integrated Infrared Photodetectors
• Experimental Progress on Layered Topological Semimetals
• Defect-induced $4p$-magnetism in layered platinum diselenide
• Metal-Organic Chemical Vapor Deposition of PtSe2
• Intrinsic Point Defects in Ultrathin 1T-PtSe2 Layers
• Spectroscopic thickness and quality metrics for PtSe${}_2$ layers produced by top-down and bottom-up techniques