First principles calculations of 2D materials
In this project, Density Functional Theory as implemented in Quantum Espressois used to calculate the electronic structures of monolayers and bulk of MoS2and WTe2. The calculations are carried out for four different types of pseudopotentialsgenerated using PSlibrary. It is found that the band struct...
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| Format: | Others |
| Language: | English |
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Uppsala universitet, Materialteori
2018
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| Online Access: | http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-355016 |