Transparent conductive electrodes can be prepared by using phosphorus-doped molecular crystals

Transparent conductive materials are an important part of optoelectronic devices. However, it is difficult for scientists to develop high-performance materials that combine two often incompatible properties, transparency and conductivity, especially for phosphorus-based doped materials. Recently, a scientific research team at the University of Liverpool in the United Kingdom announced that it has broken through this problem and realized the feasibility of phosphorus-doped molecular crystals as transparent conductive electrodes through virtual screening. The results were published online on April 25 in Chemistry of Materials.

In this work, the team used a large amount of molecular semiconductor data extracted from the Cambridge Structural Database to evaluate the possibility of a transparent conductive material technique based on phosphorus-type doped molecular crystals.

The research team applied the highest molecular orbital energy levels to the identified candidate materials, making the material easy to dop, and further improving the material’s charge carrier mobility, so that the material showed greater conductivity when doping. The research team also further increased the material’s energy absorption threshold so that the material only absorbs radiation from ultraviolet light.

The virtual screening model designs transparent conductive materials. Image from the paper

In this virtual screening model, molecular semiconductors with ideal mobility show transparent properties because they either show forbidden electron transitions to a low excited state or show small exchange energies between front-line orbits, the team said. Both of these features are difficult to design, but can be found in a large number of compounds through virtual screening. (Source: China Science Daily Zheng Jinwu)

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