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DFT exploration of the electronic, optical, phonon and thermoelectrical performances of bulk and monolayered AuCN

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Abstract

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.

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The datasets generated during and/or analyzed during the current study are available from the corresponding author on reasonable request.

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Funding

The authors declare that no funds, grants, or other support were received during the preparation of this manuscript.

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Authors and Affiliations

  1. Department of Physics, Faculty of Science, Gazi University, 06500, Ankara, Turkey

    G. Uğur & Ş. Uğur

  2. Department of Physics, Ankara Hacı Bayram Veli University, 06900, Ankara, Turkey

    M. Güler & E. Güler

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  1. G. Uğur
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  2. M. Güler
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  3. Ş. Uğur
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  4. E. Güler
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GU, MG, ŞU and EG have directly participated in the planning, execution and analysis of this study. EG drafted the manuscript. All authors have read and approved the final version of the manuscript.

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Correspondence to G. Uğur.

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Uğur, G., Güler, M., Uğur, Ş. et al. DFT exploration of the electronic, optical, phonon and thermoelectrical performances of bulk and monolayered AuCN. Theor Chem Acc 142, 20 (2023). https://doi.org/10.1007/s00214-023-02960-7

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