First-Principles Study on the Photoelectric Properties of Novel Two-Dimensional Materials APO(A=Hf,Zr)
Based on density functional theory(DFT)methods,we have systematically investiga-ted the structural stability,electronic structure,and optical properties of two-dimensional APO.For-mation energies,molecular dynamics simulations,phonon dispersion relations and Born-Huang mechanical stability criterion all indicate that the 2D APO has good structural,thermodynamic and kinetic stability.Considering the spin-orbit coupling(SOC)effect,electronic structure calculations by modified bandgaps using the HSE06 hybridized generalized function show that the 2D APO ma-terials are direct bandgap semiconductors.The 2D HfPO has the smallest effective mass of electrons along X→Γ direction(0.25 m0),and the hole along X→Γ direction of 2D ZrPO has the largest carri-er mobility(299.17 cm2·V-1·s-1).2D APO has very excellent light absorption properties in the visible range,with a light absorption coefficient of up to 105 cm-1,and the dipole forbidden transi-tion doesn't exist in them.It is shown that 2D ZrPO has excellent optical properties with high carrier mobility and light absorption coefficients,making it a potential material for photodetectors and optoelectronic storage.The research results can also provide theoretical guidance for the study of the properties of 2D APO materials.
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