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Simplifying the search for transparent conducting oxides

Transparent conducting oxides (TCOs) combine transparency in the visible range with high electrical conductivity, making them essential to technological applications such as photovoltaics and touch screens. Attempts to discover cheaper and better performing alternatives, however, have proved extremely time consuming and expensive – until now.
Simplifying the search for transparent conducting oxides
The EU-funded HTFORTCOS (A high-throughput computational search for new transparent conducting oxides) project was established to perform, for the first time, high-throughput computational searches for new TCOs. A powerful tool called ab initio computations was employed to compute the properties of materials on a very large scale.

By computing properties for thousands of different materials, scientists can quickly select the most promising ones and apply experiments to them. Fortunately, many important properties of TCOs, such as transparency, carrier mobilities and concentrations, can now be assessed by computer.

Project partners assessed the two types of TCOs: the n-type with electrons as carriers and the p-type, which lack electrons, or holes, as carriers. While the n-type TCOs are largely commercialised and show good performances, the few known p-type TCOs show very poor quality. However, the lack of a good p-type TCO hinders the development of many critical future technologies.

HTFORTCOS identified several novel potential p-type TCOs that have never been considered as TCOs before. From a database of more than 4,000 known oxides only a handful satisfied the criteria to be a good p-type TCO. This demonstrates the power of high-throughput computation in discovering new materials and saving an enormous amount of time.

Researchers can use HTFORTCOS results to focus on promising chemistries identified through ab initio computations. A novel p-type TCO, Ba2BiTaO6 has already been identified. In addition, the generated data has been used to discover the design rules for making very high conductivity p-Type TCOs.

Examples include materials containing a certain type of element (tin 2+). These are particularly prone to forming very good p-Type TCOs, thereby boosting efforts to search for high performance p-type TCOs. The high throughput infrastructure has also used been to find novel n-type TCOs for certain niche applications.

The project successfully developed a series of tools and frameworks to perform automatic computations of properties of interest for TCOs using a series of ab initio techniques. This work can be extended into many applications beyond TCO, including solar absorbers in photovoltaics and thermoelectric materials. HTFORTCOS is also investigating novel thermoelectric materials using high-throughput computing.

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Life Sciences


Transparent conducting oxides, high-throughput computational search, ab initio computations, n-type, p-type, HTFORTCO
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