Symposium on Nanomaterials for Energy: Structure, Topological Defects, Vibrations and Rippling of Graphene, C1-2x(BN)x and MoS2: First-principles Studies
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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.
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Jawaharlal Nehru Centre for Advanced Scientific Research
Indo-US Science & Technology Forum
NSF - Office of International Science and Engineering
nanoHUB.org
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MGRN 129, Purdue University, West Lafayette, IN