Structure Property and Prediction of Novel Materials using Advanced Molecular Dynamics Techniques: Novel Carbons, Germaniums and High-Performance Thermoelectrics
Institution: | Technische Universität Dresden |
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Department: | Fakultät Mathematik und Naturwissenschaften |
Degree: | PhD |
Year: | 2014 |
Record ID: | 1099775 |
Full text PDF: | http://nbn-resolving.de/urn:nbn:de:bsz:14-qucosa-150244 |
By means of advanced molecular dynamic techniques, we predict the stability of novel materials based on carbon, germanium and PbSe. This topological solutions have been studied and characterised at a DFT/DFTB level of theory and interesting optical, mechanical, electronic and heat transport properties have been pointed out.