Architecting molecules that redefine luminescence
In just a few short decades, the rapid development of LED technology has transformed the world around us, embedding itself in everything from smartphone and laptop displays to televisions and Times Square billboards.
The next step in that evolution is the ongoing development of OLEDs — Organic LEDs comprising different compounds of basic elements such as carbon and hydrogen — reducing or eliminating the use of rare and costly heavy metals to spark illumination.
Already, commercial applications of OLED technology have enabled thinner, brighter and more energy-efficient displays and lighting panels. These offer a broader color spectrum and better image quality than LCD or plasma technologies. They can also be made flexible and transparent — as in recent bendable smartphones. An innovation called thermally activated delayed fluorescence (TADF) points toward toward the fabrication of emerging high-efficiency and rare metal-free OLEDs.
With these pathbreaking possibilities in mind, a Japanese research partnership comprising corporate teams from industrial chemists Mitsubishi Chemical and JSR Corporation, and academics from Keio University, have joined the IBM Quantum Network. Their mission is to collaborate with IBM scientists to model and analyze the deep molecular structures of potential new OLED materials — on IBM® Quantum devices.
Practical OLED devices produced by chemists in 1987
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OLED screens produced for commercial purposes in 2018
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The more complex the molecule, the more intensive the calculations become — so much that they challenge the capacity of classical computers, even today’s supercomputers. That’s where IBM’s quantum devices come in.
Why quantum? “The primary difference is we’re not developing these potential new materials in a flask in a lab,” explains computational chemist Gavin Jones of IBM’s Quantum Applications team. Instead, the multidisciplinary team is running its experiments on hyperdetailed computational models of hypothetical organic molecules, with all their component properties and how they would behave in nature — down to the moment-by-moment actions of electrons on a sub-atomic level.
“These types of molecular models are a tool developed over 50 years in quantum chemistry,” explains Jones. “But the more complex the molecule, the more intensive the calculations become — so much that they challenge the capacity of classical computers, even today’s supercomputers. That’s where IBM’s quantum devices come in.” An utterly new paradigm of computing — based on the calculative powers of sub-atomic particles churning on hardware chilled to deep-space temperatures — quantum devices have a unique appetite for this type of complexity.
The key question becomes: can we start solving larger problems with the same degree of accuracy we’re working toward now — ultimately pointing the way to real-world applications? I think we can.
The key question becomes: can we start solving larger problems with the same degree of accuracy we’re working toward now — ultimately pointing the way to real-world applications? I think we can.
For the Mitsubishi Chemical, JSR and University of Keio Partnership, the holy grail is creating a new breed of disruptively efficient OLED materials — flexible, scalable and able to produce more (and more visually appealing) light with far less energy.
“The basic process we’re looking at is similar to what happens in bioluminescence — in a firefly, say,” Jones continues. “Chemically, it’s all about the transformation of a molecule from a ground state to an excited state. Then the relaxation from the excited state to the ground state creates an emission of light.”
Atoms have orbitals, or valences — different tiers at which electrons swarm around the nucleus. When scientists do calculations on a chemical species, they’re doing calculations on these orbitals: how they’re spaced, how many electrons are in each in a given state and similar. Excitations involve the movement of an electron from one valence to another, to a higher valence. “We’re looking hard, really hard, at transitions between those two top valences. And it takes immense computational resources to do that,” says Jones.
With computation at this level of intensity, an innate problem in these early days of quantum is separating the signal from the noise. “In any computational chemistry, we’re always dealing with the noise, needing to mitigate the noise, from within the immense web of our algorithmic calculations,” says Jones.
The trick is to figure out different algorithms that can create more accurate analyses of the molecules in question, their reactions and interactions — and what happens at the interstices between atoms as these molecules undergo changes in energy.
Imagine a near future where it’s easy to turn virtually any surface — a wall or a window, a toolbox or a toaster oven — into an energy-efficient source of illumination or information. And to do so with completely flexible high-resolution displays that are cheap to produce and could cover vast areas of homes, offices, museums and more. Arriving at that future faster depends not just on the powers of a new computing technology, but on research partnerships that transcend continents and cultures.
“Down the road,” muses Jones, “the key question becomes: can we start solving larger problems with the same degree of accuracy we’re working toward now — ultimately pointing the way to real-world applications that would benefit our partners at Mitsubishi Chemical, JSR and Keio University? I think we can.”
About the Mitsubishi Chemical, JSR Corporation and Keio University Partnership
Mitsubishi ChemicalExternal Link’s mission is to create innovative solutions globally based on core values of sustainability, health and comfort. JSRExternal Link is a materials innovation company, supporting society with components used in various everyday products. Keio UniversityExternal Link is a leading research university in Tokyo, committed to excellence and innovation in education, research and medicine.
About IBM Quantum Network
IBM Quantum Network is a community of Fortune 500 companies, academic institutions, startups and national research labs working with IBM to advance quantum computing.
About the Mitsubishi Chemical, JSR Corporation and Keio University Partnership
Mitsubishi ChemicalExternal Link’s mission is to create innovative solutions globally based on core values of sustainability, health and comfort. JSRExternal Link is a materials innovation company, supporting society with components used in various everyday products. Keio UniversityExternal Link is a leading research university in Tokyo, committed to excellence and innovation in education, research and medicine.
About IBM Quantum Network
IBM Quantum Network is a community of Fortune 500 companies, academic institutions, startups and national research labs working with IBM to advance quantum computing.
