Computational Materials Discovery at Room Temperature: towards Net Zero

Environmental sustainability is the great challenge of our generation. We produce energy in an unsustainable manner, with green energy sources still in the minority worldwide. Once this energy is produced, most of it is wasted due to inefficient use, something everyone has experienced when their laptop insists on heating up rather than harnessing all available energy to run faster.

And yet this everyday experience dwarfs the amounts of energy wasted in data centres to power our increasingly large use of information technology, from social networks to bank transactions. The scale of the problem, and our inability to find a viable solution thus far, suggest that a radical solution is necessary.

Historically, the major eras of human development have been driven by scientific and technological breakthroughs defined by the materials that enabled them: the stone age, the iron age, all the way to our current silicon age. The only way to maintain our standards of living while making sure that we do not cause cataclysmic changes to Earth's climate and environment may be to ask ourselves the question: What material should power the next sustainable age for humanity?

We know of exotic materials, called topological materials, that can carry currents without energy losses. These materials could dramatically reduce energy waste. What is the challenge? The currently known topological materials only exist at temperatures close to the absolute zero, about negative 273 degrees Celsius, therefore rendering practical applications impossible.

We also know of materials, called singlet-fission materials, that can generate twice as much energy from absorbing solar light compared to conventional materials like silicon. These materials could double the efficiencies of solar cells. What is the challenge? We are yet to identify an optimal singlet-fission material that can be properly integrated in a solar cell device.

In this project we propose to discover the driver materials for the next sustainable stage of human development. The experimental discovery of materials is a slow, costly, and often serendipitous process. Instead, we propose to discover new materials in a virtual laboratory, powered by our novel, more efficient ways of solving the equations of quantum mechanics, which describe the fundamental microscopic behaviour of matter.

The computational design of materials provides microscopic insights at small cost and with fast turnover, making materials discovery a predictive, rather than a lucky, process.

As quantum mechanics is a theory that describes all of visible matter - from a single hydrogen atom, to a strand of DNA, to a complex material - the computational tools we develop for materials discovery are applicable to all sorts of materials science problems. We therefore propose to build on our developments in quantum mechanics to tackle two of the core questions in the energy challenge: efficient energy use, by searching for room-temperature topological materials to enable low-power electronics and reduce energy waste; and efficient energy generation, by searching for singlet-fission materials that can double the efficiency of solar cells. These developments will help accelerate the transition to the new sustainable age.