Change search
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf
Phonon Dynamics and Transport Properties of Copper Thiocyanate and Copper Selenocyanate Pseudohalides
Department of Physics, Khalifa University of Science and Technology, Abu Dhabi 127788, United Arab Emirates (UAE). Center for Catalysis and Separation (CeCaS), Khalifa University of Science and Technology, Abu Dhabi 127788, United Arab Emirates (UAE).
Department of Physics, Khalifa University of Science and Technology, Abu Dhabi 127788, United Arab Emirates (UAE).
Department of Physics, Khalifa University of Science and Technology, Abu Dhabi 127788, United Arab Emirates (UAE).
Department of Physics, Khalifa University of Science and Technology, Abu Dhabi 127788, United Arab Emirates (UAE).
Show others and affiliations
2020 (English)In: ACS Omega, E-ISSN 2470-1343, Vol. 5, no 44, p. 28637-28642Article in journal (Refereed) Published
Abstract [en]

The phonon transport properties of CuSCN and CuSeCN have been investigated using the density functional theory and semiclassical Boltzmann transport theory. The Perdew–Burke–Ernzerhof functional shows an indirect (direct) electronic band gap of 2.18 eV (1.80 eV) for CuSCN (CuSeCN). The calculated phonon band structure shows that both compounds are dynamically stable. The Debye temperature of the acoustic phonons is 122 and 107 K for CuSCN and CuSeCN, respectively. The extended in-plane bond lengths as compared to the out-of-plane bond lengths result in phonon softening and hence, low lattice thermal conductivity. The calculated room temperature in-plane (out-of-plane) lattice thermal conductivity of CuSCN and CuSeCN is 2.39 W/mK (4.51 W/mK) and 1.70 W/mK (3.83 W/mK), respectively. The high phonon scattering rates in CuSeCN give rise to in-plane low lattice thermal conductivities. The room-temperature Grüneisen parameters of CuSCN and CuSeCN are found to be 0.98 and 1.08, respectively.

Place, publisher, year, edition, pages
American Chemical Society (ACS), 2020. Vol. 5, no 44, p. 28637-28642
National Category
Other Physics Topics
Research subject
Applied Physics
Identifiers
URN: urn:nbn:se:ltu:diva-81493DOI: 10.1021/acsomega.0c03696ISI: 000592385200026PubMedID: 33195916Scopus ID: 2-s2.0-85096003194OAI: oai:DiVA.org:ltu-81493DiVA, id: diva2:1502688
Note

Godkänd;2020;Nivå 0;2020-11-20 (alebob)

Available from: 2020-11-20 Created: 2020-11-20 Last updated: 2021-02-04Bibliographically approved

Open Access in DiVA

No full text in DiVA

Other links

Publisher's full textPubMedScopus

Authority records

Sajjad, Muhammad

Search in DiVA

By author/editor
Sajjad, Muhammad
By organisation
Material Science
In the same journal
ACS Omega
Other Physics Topics

Search outside of DiVA

GoogleGoogle Scholar

doi
pubmed
urn-nbn

Altmetric score

doi
pubmed
urn-nbn
Total: 73 hits
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf