Machine learning and density functional theory simulation of the electronic structural properties for novel quaternary semiconductors
Mengwei Gao, Bo Cai, Gaoyu Liu, Lili Xu, Shengli Zhang, Haibo Zeng
Abstract
, were selected from the ML model. Then their electronic structures and optical properties were further verified and studied by DFT calculations, which demonstrated that the four quaternary semiconductors had direct bandgaps, a small effective mass, and a large exciton binding energy and Stokes shift. Our calculation could significantly speed up the discovery of novel optoelectronic semiconductors and has a certain reference value for the study of luminescent materials and devices.
Topics & Concepts
SemiconductorDensity functional theoryQuaternaryMaterials scienceNanotechnologyChemical physicsComputational chemistryChemistryOptoelectronicsGeologyPaleontologyMachine Learning in Materials ScienceInorganic Chemistry and MaterialsElectronic and Structural Properties of Oxides