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

Area of Science:

• Materials Science
• Condensed Matter Physics
• Computational Chemistry

Background:

• Semiconducting materials are crucial for electronic, optoelectronic, and photovoltaic devices.
• Accurate band gap data is essential for material selection and device performance optimization.
• Existing band gap databases have limitations, including computational underestimation and magnetic instability issues.

Purpose of the Study:

• To create a comprehensive and accurate computational database of material band gaps.
• To address the limitations of existing band gap calculation methods.
• To facilitate the discovery of novel materials for advanced electronic applications.

Main Methods:

• Utilized a hybrid functional approach for band gap calculations.
• Incorporated stable magnetic ordering considerations in the computations.
• Compiled a database of band gaps for 10,481 inorganic materials.

Main Results:

• Achieved a root-mean-square error of 0.36 eV for benchmark materials, significantly outperforming existing databases (0.75-1.05 eV).
• Identified numerous small-gap materials misclassified as metals in other databases.
• Developed a reliable resource for accurate material band gap information.

Conclusions:

• The presented database offers improved accuracy for material band gaps.
• This resource will be invaluable for screening and selecting optimal semiconducting materials.
• Enhances the potential for developing next-generation electronic and photovoltaic devices.