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First principles calculations of 2D materials
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
2018 (English)Independent thesis Basic level (degree of Bachelor), 10 credits / 15 HE creditsStudent thesis
Abstract [en]

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 structure ofmonolayer MoS2 is only properly described for the pseudopotentials includingspin-orbit coupling. In addition to this, a simple test was preformed to checkthe transferability of the pseudopotetnials by calculating the bulk modulus andlattice constants of molybdenum, tungsten and tellurium. The results obtainedwith the generated pseudopotentials were found to be in line with expectations.indicating that the pseudopotentials have a good transferability

Abstract [sv]

I denna studie används täthetsfunktionalteori implementerad i Quantum Espressoför att beräkna elektronstrukturer för MoS2 och WTe2" i bulk och två dimensionellform.. Beräkningarna har utförts för fyra olika pseodopotentialer hämtadefrån PSlibrary. Det visar sig att bandstrukturen för två dimensionell MoS2enbart beskrivs korrekt för pseudopotentialer som inkluderar effekten av spinnbankoppling. Dessutom utfördes ett test av överförbarheten för pseudopotentialernagenom att beräkna trykmodul och gitterkonstanter för bulk molybden,bulk volfram och trigonal tellur. Framräknade värden för pseudopotentialernavar i enhelighet med experimentelavärden, vilket indikerar att pseudopotentialernahar en god överförbarhet.

Place, publisher, year, edition, pages
2018. , p. 62
Series
FYSAST ; FYSKAND1088
National Category
Condensed Matter Physics
Identifiers
URN: urn:nbn:se:uu:diva-355016OAI: oai:DiVA.org:uu-355016DiVA, id: diva2:1223559
Educational program
Bachelor Programme in Physics
Supervisors
Examiners
Available from: 2018-07-02 Created: 2018-06-25 Last updated: 2018-07-02Bibliographically approved

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