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A band-gap database for semiconducting inorganic materials calculated with hybrid functional.
Kim, Sangtae; Lee, Miso; Hong, Changho; Yoon, Youngchae; An, Hyungmin; Lee, Dongheon; Jeong, Wonseok; Yoo, Dongsun; Kang, Youngho; Youn, Yong; Han, Seungwu.
Afiliación
  • Kim S; Department of Materials Science and Engineering and Research Institute of Advanced Materials, Seoul National University, Seoul, 08826, Korea.
  • Lee M; Department of Materials Science and Engineering and Research Institute of Advanced Materials, Seoul National University, Seoul, 08826, Korea.
  • Hong C; Department of Materials Science and Engineering and Research Institute of Advanced Materials, Seoul National University, Seoul, 08826, Korea.
  • Yoon Y; Department of Materials Science and Engineering and Research Institute of Advanced Materials, Seoul National University, Seoul, 08826, Korea.
  • An H; Department of Materials Science and Engineering and Research Institute of Advanced Materials, Seoul National University, Seoul, 08826, Korea.
  • Lee D; Department of Materials Science and Engineering and Research Institute of Advanced Materials, Seoul National University, Seoul, 08826, Korea.
  • Jeong W; Department of Materials Science and Engineering and Research Institute of Advanced Materials, Seoul National University, Seoul, 08826, Korea.
  • Yoo D; Department of Materials Science and Engineering and Research Institute of Advanced Materials, Seoul National University, Seoul, 08826, Korea.
  • Kang Y; Department of Materials Science and Engineering, Incheon National University, Incheon, 22012, Korea.
  • Youn Y; Department of Materials Science and Engineering and Research Institute of Advanced Materials, Seoul National University, Seoul, 08826, Korea. yybbyb1@gmail.com.
  • Han S; Department of Materials Science and Engineering and Research Institute of Advanced Materials, Seoul National University, Seoul, 08826, Korea. hansw@snu.ac.kr.
Sci Data ; 7(1): 387, 2020 Nov 11.
Article en En | MEDLINE | ID: mdl-33177500
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.
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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Idioma: En Revista: Sci Data Año: 2020 Tipo del documento: Article Pais de publicación: Reino Unido
Texto completo
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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Idioma: En Revista: Sci Data Año: 2020 Tipo del documento: Article Pais de publicación: Reino Unido