#Quantum computation is helping uncover materials that turn wasted heat into electricity

In 1929, the Russian scientist Abraham Ioffe revolutionized the field of thermoelectricity. He observed that semiconductors — materials whose ability to conduct electricity falls between that of metals (like copper) and insulators (like glass) — exhibit a significantly higher Seebeck effect than metals, boosting thermoelectric efficiency 40-fold, from 0.1 per cent to four per cent.

This discovery led to the development of the first widely used thermoelectric generator, the Russian lamp — a kerosene lamp that heated a thermoelectric material to power a radio.

Are we there yet?

Today, thermoelectric applications range from energy generation in space probes to cooling devices in portable refrigerators. For example, space explorations are powered by radioisotope thermoelectric generators, converting the heat from naturally decaying plutonium into electricity. In the movie The Martian, for example, a box of plutonium saved the life of the character played by Matt Damon, by keeping him warm on Mars.

Despite this vast diversity of applications, wide-scale commercialization of thermoelectric materials is still limited by their low efficiency.

What’s holding them back? Two key factors must be considered: the conductive properties of the materials, and their ability to maintain a temperature difference, which makes it possible to generate electricity.

The best thermoelectric material would have the electronic properties of semiconductors and the poor heat conduction of glass. But this unique combination of properties is not found in naturally occurring materials. We have to engineer them.

Searching for a needle in a haystack

In the past decade, new strategies to engineer thermoelectric materials have emerged due to an enhanced understanding of their underlying physics. In a recent study in Nature Materials, researchers from Seoul National University, Aachen University and Northwestern University reported they had engineered a material called tin selenide with the highest thermoelectric performance to date, nearly twice that of 20 years ago. But it took them nearly a decade to optimize it.

To speed up the discovery process, my colleagues and I have used quantum calculations to search for new thermoelectric candidates with high efficiencies. We searched a database containing thousands of materials to look for those that would have high electronic qualities and low levels of heat conduction, based on their chemical and physical properties. These insights helped us find the best materials to synthesize and test, and calculate their thermoelectric efficiency.

We are almost at the point where thermoelectric materials can be widely applied, but first we need to develop much more efficient materials. With so many possibilities and variables, finding the way forward is like searching for a tiny needle in an enormous haystack.

Just as a metal detector can zero in on a needle in a haystack, quantum computations can accelerate the discovery of efficient thermoelectric materials. Such calculations can accurately predict electron and heat conduction (including the Seebeck effect) for thousands of materials and unveil the previously hidden and highly complex interactions between those properties, which can influence a material’s efficiency.

Large-scale applications will require themoelectric materials that are inexpensive, non-toxic and abundant. Lead and tellurium are found in today’s thermoelectric materials, but their cost and negative environmental impact make them good targets for replacement.

Quantum calculations can be applied in a way to search for specific sets of materials using parameters such as scarcity, cost and efficiency. Although those calculations can reveal optimum thermoelectric materials, synthesizing the materials with the desired properties remains a challenge.

A multi-institutional effort involving government-run laboratories and universities in the United States, Canada and Europe has revealed more than 500 previously unexplored materials with high predicted thermoelectric efficiency. My colleagues and I are currently investigating the thermoelectric performance of those materials in experiments, and have already discovered new sources of high thermoelectric efficiency.

Those initial results strongly suggest that further quantum computations can pinpoint the most efficient combinations of materials to make clean energy from wasted heat and the avert the catastrophe that looms over our planet.

This article by Jan-Hendrik Pöhls, McCall MacBain Postdoctoral Fellow, Department of Chemistry and Chemical Biology, McMaster University, is republished from The Conversation under a Creative Commons license. Read the original article.