Molecular engineering of functional materials for optoelectronic applications
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Increasing awareness that popular functionals fail to describe many energies accurately has ended expectations of black-box DFT usage. The performance of nine d. functionals, compared by computing the bond sepn. energies of 72 illustrative hydrocarbons wit ...
Using plastics or dyes like molecular semiconductors to make optoelectronic devices at low cost is a project in industry that is of great interest to the "Information Community" of this beginning of the 21st century. Some applications of this technology ha ...
The surface, interfaces and grain boundaries of a halide perovskite film carry critical tasks in achieving as well as maintaining high solar cell performance due to the inherently defective nature across their regime. Passivating materials and felicitous p ...
Highly ordered organic-inorganic mesostructured material containing regularly distributed phenols is synthesized by combining a direct synthesis of the functional material and a protection-deprotection strategy and characterized at a molecular level throug ...
This Feature Article reports on the controlled formation and structure-functionality aspects of vacuum-deposited self-assembled organic and metal-organic networks at metal surfaces using ditopic linear and nonlinear molecular bricks, namely di-carbonitrile ...
The development of materials and devices at the nanoscale presents great challenges, from synthesis to assembly to characterization. Often, progress can only be made by complementing work with electronic-structure modeling, harnessing the efficiency, predi ...
Molecular systems designed for the conversion of solar energy offer ideal models in the study of the kinetics of light-induced electron transfer at surfaces. Due to their high porosity, nanocrystalline oxide semiconductor films allow investigations of inte ...
