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Title: Physically founded phonon dispersions of few-layer materials and the case of borophene

By building physically sound interatomic force constants,we offer evidence of the universal presence of a quadratic phonon branch in all unstrained 2D materials, thus contradicting much of the existing literature. Through a reformulation of the interatomic force constants (IFCs) in terms of internal coordinates, we find that a delicate balance between the IFCs is responsible for this quadraticity. We use this approach to predict the thermal conductivity of Pmmn borophene, which is comparable to that of MoS 2, and displays a remarkable in-plane anisotropy. Ultimately, these qualities may enable the efficient heat management of borophene devices in potential nanoelectronic applications
ORCiD logo [1] ;  [1] ;  [2] ;  [3] ;  [4] ;  [1]
  1. Alternative Energies and Atomic Energy Commission (CEA), Grenoble (France). Laboratory of Innovation for New Energy Technologies and Nanomaterials (LITEN)
  2. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Materials Science and Technology Division
  3. Boston College, Chestnut Hill, MA (United States). Dept. of Physics
  4. Univ. de Santiago de Compostela, Santiago de Compostela (Spain). Dept. of Condensed Matter Physics
Publication Date:
OSTI Identifier:
Grant/Contract Number:
AC05-00OR22725; FA9550-15-1-0187; 645776; 1402949; N00014-13-1-0234
Accepted Manuscript
Journal Name:
Materials Research Letters
Additional Journal Information:
Journal Volume: 4; Journal Issue: 4; Journal ID: ISSN 2166-3831
Taylor and Francis
Research Org:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Sponsoring Org:
Air Force Office of Sponsored Research; Spanish Ministry of Economy and Competitiveness; European Regional Development Fund (FEDER); USDOE Office of Science (SC) Basic Energy Sciences (BES)
Country of Publication:
United States