Symposium on Nanomaterials for Energy: Structure, Topological Defects, Vibrations and Rippling of Graphene, C1-2x(BN)x and MoS2: First-principles Studies

By Umesh V. Waghmare

Jawaharlal Nehru Centre for Advanced Scientific Research (JNCASR), Jakkur, India

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Abstract

We present first-principles theoretical investigations of structure, topological defects and vibrational properties of 2-dimensional materials such as graphene, solid solution BCN of graphene and BN, and MoS2, and identify Raman spectral signatures of various deviations from their ideal forms. Our work leads to prediction a few surprising phenomena that arise when these materials respond to mechanical stress and electrical fields, and how defects and doping influence their response. We present a quasi-continuum theory to understand the mechanism of how certain defects in graphene (and other 2-D nano-materials) naturally lead to its spontaneous rippling behaviour. Work done with Sharmila Shirodkar and Somnath Bhowmick, and in collaboration with groups of Ajay K Sood and C N R Rao.

Bio

Umesh Waghmare Umesh Waghmare received his B. Tech. degree in Engineering Physics in 1990 from the Indian Institute of Technology, Bombay. He received his M.S. and M. Phil. degrees in Applied Physics in 1994 and his Ph. D. in 1996, all from Yale University. Umesh’s career started as a post-doctoral fellow in the Department of Physics at Harvard University from June 1996 to May 1999. From June 1999 to May 2000, he was a visiting scholar in the Department of Chemistry and Chemical Biology and from June 1999 to June 2000, was a research associate in the Department of Physics, both at Harvard University. In May 2000, he was a faculty fellow; in 2005, an Associate Professor; and in 2009 became a Professor within the Jawaharial Nehru Centre for Advance Scientific Research (JNCASR). He has received several academic and professional honors

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Researchers should cite this work as follows:

  • Umesh V. Waghmare (2015), "Symposium on Nanomaterials for Energy: Structure, Topological Defects, Vibrations and Rippling of Graphene, C1-2x(BN)x and MoS2: First-principles Studies," https://nanohub.org/resources/13991.

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MGRN 129, Purdue University, West Lafayette, IN