Yang, Li-Ming Fang, Guo-Yong Ma, Jing Ganz, Eric Han, Sang Soo 2024-01-20T10:00:25Z 2024-01-20T10:00:25Z 2022-01-10 2014-05 1528-7483 https://pubs.kist.re.kr/handle/201004/126810 Recently, metal organic frameworks (MOFs) have demonstrated great potential in photocatalysis and luminosity applications. However, most MOFs are dielectrics with substantial band gaps which limits applications of MOFs in the visible-light region. In this paper, we systematically tune the band gap of paradigm MOF-5 by substituting new atoms for the corner elements (X4Y), in computer simulations using density functional theory. The new proposed materials are labeled X4Y-MOF-5 (X = Zn, Cd, Be, Mg, Ca, Sr, Ba; Y = 0, S, Se, Te). These new materials have band gaps ranging from 1.7 to 3.6 eV. The underlying mechanism of tunability of band gap can be ascribed to the electronic states of chalcogen atoms (0, S, Se, Te) in the X4Y nodes and carbon atoms in the BDC linkers. The substantial tunability of band gap leads to a large absorption range covering the visible spectrum. These proposed new materials may be useful for future applications in visible-light promoted photocatalysis or luminosity. The tunability of other properties such as bulk modulus, chemical bonding, and optical properties were also investigated. These novel materials may also be useful for devices in nanoelectronics or optoelectronics. English American Chemical Society METAL-ORGANIC FRAMEWORK GENERALIZED GRADIENT APPROXIMATION ELECTRONIC-STRUCTURE OPTICAL-PROPERTIES COORDINATION POLYMERS LUMINESCENT PROPERTIES CRYSTAL-STRUCTURE FORMATION ENERGY LOCALIZATION STATE Band Gap Engineering of Paradigm MOF-5 Article 10.1021/cg500243s 1 Crystal Growth & Design, v.14, no.5, pp.2532 - 2541 Crystal Growth & Design 14 5 2532 2541 scie scopus 000335879500058 2-s2.0-84900305661 Chemistry, Multidisciplinary Crystallography Materials Science, Multidisciplinary Chemistry Crystallography Materials Science Article METAL-ORGANIC FRAMEWORK GENERALIZED GRADIENT APPROXIMATION ELECTRONIC-STRUCTURE OPTICAL-PROPERTIES COORDINATION POLYMERS LUMINESCENT PROPERTIES CRYSTAL-STRUCTURE FORMATION ENERGY LOCALIZATION STATE Metal-organic framework Band gap Density functional theory