Scientists Use Computational Method to Calculate Optical Properties of 2D Materials


Scientists calculate optical properties of 2D materials by using computational method, according to a study published on September 24, 2018.

This study was conducted by the scientists at the Rice University. Scientists involved in the development of optoelectronics will mainly need metallic or semiconducting materials that can absorb, reflect, and act upon light. Optoelectronics are electronic devices that interact with light to perform tasks. Scientists at Rice University have now produced a method for determining the properties of atom-thin materials that promise to refine the modulation and manipulation of light.

From when graphene was developed, scientists are in a race to develop, either in theory or in the lab, novel 2D materials with a range of optical, electronic, and physical properties. However, there is a lack of comprehensive guide to the optical properties those materials offer as ultrathin reflectors, transmitters or absorbers. Yakobson and his co-authors, graduate student and lead author Sunny Gupta, postdoctoral researcher Sharmila Shirodkar and research scientist Alex Kutana used state-of-the-art theoretical methods to compute the maximum optical properties of 55 2D materials.

The transmittance, absorbance, and reflectance properties of monolayers that were collectively dubbed TAR were detailed in their work. At the nanoscale, light can interact with materials in unique ways, prompting electron-photon interactions or triggering plasmons that absorb light at one frequency and emit it in another. According to the co-authors, photodetecting and modulating devices and polarizing filters are possible applications for 2D materials that have directionally dependent optical properties.  

2D stacks and single layers were modelled by the researchers. Among their results, the researchers verified that stacks of graphene and borophene are highly reflective of mid-infrared light. Their most striking discovery was that a material made of over 100 single-atom layers of boron — which would still be only about 40 nanometers thick — would reflect over 99 percent of light from the infrared to ultraviolet, outperforming doped graphene and bulk silver.


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Latisha Diaz is a general assignment reporter at Plains Gazette. She has covered sports, entertainment and many other beats in his journalism career, and has lived in City Houston for more than 8 years. Latisha has appeared periodically on national television shows and has been published in (among others) The National Post, Politico, The Atlantic, Harper’s,, Vice and