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

• Published in: Scientific data Vol. 7; no. 1; p. 387
• Main Authors: Kim, Sangtae, Lee, Miso, Hong, Changho, Yoon, Youngchae, An, Hyungmin, Lee, Dongheon, Jeong, Wonseok, Yoo, Dongsun, Kang, Youngho, Youn, Yong, Han, Seungwu
• Format: Journal Article
• Language: English
• Published: London Nature Publishing Group UK 11.11.2020; Nature Publishing Group
• Subjects: 639/301/1034/1037; 639/301/1034/1038; 639/766/119/995; 639/766/119/997; Computer applications; Data Descriptor; Humanities and Social Sciences; Metals; multidisciplinary; Science; Science (multidisciplinary)
• ISSN: 2052-4463; 2052-4463
• DOI: 10.1038/s41597-020-00723-8

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. Measurement(s) band gap • semiconducting inorganic material Technology Type(s) computational modeling technique Sample Characteristic - Environment material entity Machine-accessible metadata file describing the reported data: https://doi.org/10.6084/m9.figshare.13083980