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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http://dx.doi.org/10.1038/s41597-020-00723-8 | DOI Listing |
Sci Rep
January 2025
Laboratory for Thin Film Energy Materials, Department of Materials and Environmental Technology, School of Engineering, Tallinn University of Technology, Ehitajate tee 5, Tallinn, 19086, Estonia.
NiO, a wide band gap hole-transporting material (HTM), is gaining attention in photovoltaics due to its optical transparency, chemical stability, and favourable band alignment with absorber. This study uses NiO nanoparticle-based HTM in semi-transparent SbS solar cells via a simple chemical precipitation method. We optimised NiO layer by varying precursor solution concentration and studied its impact on optical and structural properties, composition of nanoparticles and subsequent effect on the performance of semi-transparent SbS solar cell.
View Article and Find Full Text PDFAJP Rep
January 2025
Department of Pediatrics, Duke University School of Medicine, Durham, North Carolina.
Congenital heart disease (CHD) is an important contributor to pediatric morbidity and mortality. Unfortunately, disparities in the diagnosis and treatment of CHD exist across racial and ethnic groups. The objective of this study was to share the experiences of Hispanic and Black families with CHD to better understand their needs.
View Article and Find Full Text PDFNanoscale
January 2025
School of Physics and Optoelectronic Engineering, Beijing University of Technology, Beijing 100124, P. R. China.
Photonic crystals (PC) play a key role in optical field modulation due to their unique photonic band gaps (PBGs). Anodic aluminum oxide (AAO) prepared by pulse anodization is a promising candidate for PC devices. In this research, an AAO-based PC with multi-band was fabricated on a single-slice & single-material film, which exhibits multi-band responses in the visible-to-near-infrared (vis-NIR) region.
View Article and Find Full Text PDFAngew Chem Int Ed Engl
January 2025
Inner Mongolia University, Chemistry and Chemical Engineering, 235 West University Street, 010021, Hohhot, CHINA.
Polycyclic aromatic hydrocarbons (PAHs) have attracted significant interest in material chemistry, particularly if they own extremely low band gaps and magnetic properties. However, challenges remain regarding the synthetic accessibility and energy saturation issues. In this study, we introduce NR-11, which consists of eleven aromatic rings in its main conjugation and is separately doped with two electron-rich nitrogen atoms.
View Article and Find Full Text PDFPhys Chem Chem Phys
January 2025
Department of Energy and Refrigerating Air-Conditioning Engineering, National Kaohsiung University of Science and Technology, Kaohsiung, Taiwan.
This study employs first-principles calculations to investigate the geometric and electronic properties of hydrogenated silicon nanotubes (SiNTs). SiNTs, particularly in their gear-like configuration, demonstrate unique semiconducting behavior; however, their relatively small intrinsic band gaps limit their applicability in fields requiring moderate band gaps. Significant changes in electronic properties are observed by hydrogenating SiNTs at various levels of adsorption-either full or partial-and different surface configurations (exterior, interior, or dual-sided).
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