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First-principles investigation of two-dimensional trichalcogenide and sesquichalcogenide monolayers
Korea Adv Inst Sci & Technol, Grad Sch Energy Environm Water & Sustainabil EEWS, Daejeon 305701, South Korea..
Korea Adv Inst Sci & Technol, Grad Sch Energy Environm Water & Sustainabil EEWS, Daejeon 305701, South Korea..
Abo Akad Univ, Phys Dept Nat Sci, Porthansgatan 3, SF-20500 Turku, Finland..
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
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2016 (English)In: PHYSICAL REVIEW B, ISSN 2469-9950, Vol. 93, no 24, 245307Article in journal (Refereed) PublishedText
Abstract [en]

We have used density functional theory to investigate the dynamical stability and the electronic structure of several new semiconducting two-dimensional single layers, with chemical compositions such as ABX(3) and A(2)X(3). The calculated interlayer binding energies and the absence of imaginary states in the phonon spectra indicate the possibility to isolate them in the form of a single layer. Also, the calculated band edges reveal that some of these two-dimensional materials are promising candidates for water-splitting applications.

Place, publisher, year, edition, pages
2016. Vol. 93, no 24, 245307
National Category
Condensed Matter Physics
Identifiers
URN: urn:nbn:se:uu:diva-299710DOI: 10.1103/PhysRevB.93.245307ISI: 000378374400005OAI: oai:DiVA.org:uu-299710DiVA: diva2:950021
Funder
Swedish Research CouncilSwedish Foundation for Strategic Research Knut and Alice Wallenberg Foundation, 2013.0020 2012.0031
Available from: 2016-07-26 Created: 2016-07-26 Last updated: 2016-07-26Bibliographically approved

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Eriksson, Olle
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