Photoelectric Properties of Janus ZrBrI Using First-principles Calculations
Based on density functional theory,the geometric structure,electronic and optical properties of ZrI2 and Janus ZrBrI were calculated using the plane wave pseudopotential method based on first principles.Geometric structure analysis reveals that the Janus structure has a significant impact on bond length and monolayer thickness.According to the HSE06 functional,ZrI2 and Janus ZrBrI are quasi direct bandgap semiconductors with bandgap of 0.84 and 1.01 eV respectively,and their valence and con-duction bands are mainly composed of 4d state electrons of Zr.Moreover,the Janus structure can generate an internal electric field,thus inhibiting the recombination of electron hole pairs.The optical parameters such as refractive index,reflection spectrum,absorption spectrum,photoconductivity and energy loss function were calculated using the dielectric function.Analysis of the op-tical properties reveals that the absorption coefficient of ZrI2 and Janus ZrBrI in visible light could reach 10-4 cm-1,and the Janus structure is able to achieve the blue shift of the absorption peak.
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