Akademik Veri Yönetim Sistemi
Theoretical Chemistry Accounts, cilt.142, sa.2, 2023 (SCI-Expanded)
© 2023, The Author(s), under exclusive licence to Springer-Verlag GmbH Germany, part of Springer Nature.Recent nanoscience and technology are rapidly progressing with both experimental and theoretical surveys to discover and propose new materials in the fields of semiconductors, optoelectronics, etc. So, in this research, titled physical performances of bulk and monolayered gold cyanides (AuCN) were addressed via density functional theory. Wide indirect semiconductor bandgaps of 2.48 eV and 4.06 eV were obtained for bulk and monolayered AuCN, respectively. Obtained optical characteristics were found to be complex in nature depending mostly on crystal structures of bulk and monolayered crystals and the incident polarization direction. Further, both bulk and monolayer counterparts of AuCN intend alternative materials for applied microelectronics due to their low-dielectric constants below 1.5. Both bulk and monolayered AuCN can be also used as possible functional solar cell components because of their infrared (IR) conductivities. Similarly, both structures were found to be good optical absorbents for ultraviolet applications. Unlike monolayered AuCN, bulk AuCN was found to be a high-refractor material for practical IR goals. Calculated phonon dispersion curves with positive frequencies express the potential experimental synthesis of the addressed compounds. High Seebeck coefficients with 2800 × 10−6 V/K for bulk AuCN and 2700 × 10−6 V/K monolayered counterpart promote the possible fabrication of new thermoelectric materials from these compounds.