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Abstract In the present paper, we studied the structural, electronic and optical properties of monolayer α-PbO by performing first-principles calculations based on density functional theory. By analyzing electronic properties, we… Click to show full abstract
Abstract In the present paper, we studied the structural, electronic and optical properties of monolayer α-PbO by performing first-principles calculations based on density functional theory. By analyzing electronic properties, we found that this monolayer in its pristine form is a direct semiconductor with a wide band gap of about 2.55 eV (3.45 eV, 3.7 eV) calculated by DFT-PBE (mBJ, HSE06) approximation which is sensitive to external strains. Optical properties calculations indicated that monolayer α-PbO has considerable absorption and reflection in the UV region of the electromagnetic spectra while, it is almost transparent in the visible region.
Journal Title: Chemical Physics Letters
Year Published: 2019
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