Publication

Metal Substitution as the Method of Modifying Electronic Structure of Metal–Organic Frameworks

Berend Smit, Fatmah Ebrahim, Christopher Patrick Ireland, Olga Syzgantseva
2019
Journal Articles

Abstract

Targeted modification of electronic structure is an important step in the optimization of metal–organic frameworks (MOFs) for photovoltaic, sensing, and photocatalytic applications. The key parameters to be controlled include the band gap, the absolute energy position of band edges, the excited state charge separation, and degree of hybridization between metal and ligand sites. Partial metal replacement, or metal doping, within secondary building units is a promising, yet relatively unexplored route to modulate these properties in MOFs. Therefore, in the present study, a general method for selecting metal dopant is worked out in theory and validated by experiment, retaining MIL-125 and UiO-66 as the model systems. Metal mixing enables targeted optimization of key electronic structure parameters. This method is applicable to any MOF architecture and can serve as a roadmap for future synthesis of MOFs with predefined properties.

Official source

https://infoscience.epfl.ch/entities/publication/62fa6d88-a5ee-4559-bdab-08ac6af8c401

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Berend Smit, Fatmah Ebrahim, Christopher Patrick Ireland, Olga Syzgantseva
2019
Journal Articles

Abstract

Official source

https://infoscience.epfl.ch/entities/publication/62fa6d88-a5ee-4559-bdab-08ac6af8c401

About this result

Related concepts (22)

Doping (semiconductor)

In semiconductor production, doping is the intentional introduction of impurities into an intrinsic semiconductor for the purpose of modulating its electrical, optical and structural properties. The doped material is referred to as an extrinsic semiconductor. Small numbers of dopant atoms can change the ability of a semiconductor to conduct electricity. When on the order of one dopant atom is added per 100 million atoms, the doping is said to be low or light.

Electronic band structure

In solid-state physics, the electronic band structure (or simply band structure) of a solid describes the range of energy levels that electrons may have within it, as well as the ranges of energy that they may not have (called band gaps or forbidden bands). Band theory derives these bands and band gaps by examining the allowed quantum mechanical wave functions for an electron in a large, periodic lattice of atoms or molecules.

Electronic music

Electronic music is a genre of music that employs electronic musical instruments, digital instruments, or circuitry-based music technology in its creation. It includes both music made using electronic and electromechanical means (electroacoustic music). Pure electronic instruments depended entirely on circuitry-based sound generation, for instance using devices such as an electronic oscillator, theremin, or synthesizer. Electromechanical instruments can have mechanical parts such as strings, hammers, and electric elements including magnetic pickups, power amplifiers and loudspeakers.

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