It's easier to dissolve a sugar cube in a glass of water by crushing the cube first, because the numerous tiny particles cover more surface area in the water than the cube itself. In a way, the same principle applies to the potential value of materials composed of nanoparticles.

Because nanoparticles are so small, millions of times smaller than the width of a human hair, they have "tremendous surface area," raising the possibility of using them to design materials with more efficient solar-to-electricity and solar-to-chemical energy pathways, says Ari Chakraborty, an assistant professor of chemistry at Syracuse University.

"They are very promising materials," he says. "You can optimize the amount of energy you produce from a nanoparticle-based solar cell."

Chakraborty, an expert in physical and theoretical chemistry, quantum mechanics and nanomaterials, is seeking to understand how these nanoparticles interact with light after changing their shape and size, which means, for example, they ultimately could provide enhanced photovoltaic and light-harvesting properties. Changing their shape and size is possible "without changing their chemical composition," he says. "The same chemical compound in different sizes and shapes will interact differently with light."

Specifically, the National Science Foundation (NSF)-funded scientist is focusing on quantum dots, which are semiconductor crystals on a nanometer scale. Quantum dots are so tiny that the electrons within them exist only in states with specific energies. As such, quantum dots behave similarly to atoms, and, like atoms, can achieve higher levels of energy when light stimulates them.

Chakraborty works in theoretical and computational chemistry, meaning "we work with computers and computers only," he says. "The goal of computational chemistry is to use fundamental laws of physics to understand how matter interacts with each other, and, in my research, with light. We want to predict chemical processes before they actually happen in the lab, which tells us which direction to pursue."

These atoms and molecules follow natural laws of motion, "and we know what they are," he says. "Unfortunately, they are too complicated to be solved by hand or calculator when applied to chemical systems, which is why we use a computer."

The "electronically excited" states of the nanoparticles influence their optical properties, he says.

"We investigate these excited states by solving the Schrödinger equation for the nanoparticles," he says, referring to a partial differential equation that describes how the quantum state of some physical system changes with time. "The Schrödinger equation provides the quantum mechanical description of all the electrons in the nanoparticle.

"However, accurate solution of the Schrödinger equation is challenging because of large number of electrons in system," he adds. "For example, a 20 nanometer CdSe quantum dot contains over 6 million electrons. Currently, the primary focus of my research group is to develop new quantum chemical methods to address these challenges. The newly developed methods are implemented in open-source computational software, which will be distributed to the general public free of charge."

Solar voltaics, "requires a substance that captures light, uses it, and transfers that energy into electrical energy," he says. With solar cell materials made of nanoparticles, "you can use different shapes and sizes, and capture more energy," he adds. "Also, you can have a large surface area for a small amount of materials, so you don't need a lot of them."

Nanoparticles also could be useful in converting solar energy to chemical energy, he says. "How do you store the energy when the sun is not out?" he says. "For example, leaves on a tree take energy and store it as glucose, then later use the glucose for food. One potential application is to develop artificial leaves for artificial photosynthesis. There is a huge area of ongoing research to make compounds that can store energy."

Medical imaging presents another useful potential application, he says.

"For example, nanoparticles have been coated with binding agents that bind to cancerous cells," he says. "Under certain chemical and physical conditions, the nanoparticles can be tuned to emit light, which allows us to take pictures of the nanoparticles. You could pinpoint the areas where there are cancerous cells in the body. The regions where the cancerous cells are located show up as bright spots in the photograph."

Chakraborty is conducting his research under an NSF Faculty Early Career Development (CAREER) award. The award supports junior faculty who exemplify the role of teacher-scholars through outstanding research, excellent education and the integration of education and research within the context of the mission of their organization. NSF is funding his work with $622,123 over five years.

As part of the grant's educational component, Chakraborty is hosting several students from a local high school—East Syracuse Mineoa High School—in his lab. He also has organized two workshops for high school teachers on how to use computational tools in their classrooms "to make chemistry more interesting and intuitive to high school students," he says.

"The really good part about it is that the kids can really work with the molecules because they can see them on the screen and manipulate them in 3-D space," he adds. "They can explore their structure using computers. They can measure distances, angles, and energies associated with the molecules, which is not possible to do with a physical model. They can stretch it, and see it come back to its original structure. It's a real hands-on experience that the kids can have while learning chemistry."

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