2021
DOI: 10.1002/pssb.202100034
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The Structural, Electronic, and Optical Properties of a Novel Multilayer Heterostructure ZnSe/AlAs/GaAs: First‐Principles Study

Abstract: Herein, the structural, electronic, and optical properties of ZnSe/AlAs/GaAs multilayer heterostructure are systematically studied based on density functional theory (DFT). The results show that the stacking orders and configurations as well as the interlayer distance can affect the stability of the system. The A configuration is the most stable structure with direct bandgap of 0.548 eV. The electrons in each layer are mainly concentrated near the atoms, due to hybridization of partial atomic orbits; the heter… Show more

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