A band-gap database for semiconducting inorganic materials calculated with hybrid functional.

ABSTRACT: Semiconducting inorganic materials with band gaps ranging between 0 and 5?eV constitute major components in electronic, optoelectronic and photovoltaic devices. Since the band gap is a primary material property that affects the device performance, large band-gap databases are useful in selecting optimal materials in each application. While there exist several band-gap databases that are theoretically compiled by density-functional-theory calculations, they suffer from computational limitations such as band-gap underestimation and metastable magnetism. In this data descriptor, we present a computational database of band gaps for 10,481 materials compiled by applying a hybrid functional and considering the stable magnetic ordering. For benchmark materials, the root-mean-square error in reference to experimental data is 0.36?eV, significantly smaller than 0.75-1.05?eV in the existing databases. Furthermore, we identify many small-gap materials that are misclassified as metals in other databases. By providing accurate band gaps, the present database will be useful in screening materials in diverse applications.

SUBMITTER: Kim S 

PROVIDER: S-EPMC7658987 | biostudies-literature | 2020 Nov

REPOSITORIES: biostudies-literature