Abstract
In this paper, the structural, mechanical and optoelectronic properties of X\(_3\)P\(_2\) (X= Mg, Ca) have been investigated by using the first-principles calculation. The obtained results from the structural and mechanical properties reveal that our X\(_3\)P\(_2\) compounds are thermodynamically and mechanically stable. Moreover, the elastic constants and bulk modulus result imply that Mg\(_3\)P\(_2\) is ductile and Ca\(_3\)P\(_2\) is brittle. The calculated band structure reveals that our two compounds have a direct bandgap (\(\Gamma\)-\(\Gamma\)) of 0.523 eV and 0.446 eV for Mg\(_3\)P\(_2\) and Ca\(_3\)P\(_2\), respectively, from GGA. However, on using HSE06 hybrid functional the bandgap has been enhanced to 1.282 eV for Mg\(_3\)P\(_2\) and 1.092 eV for Ca\(_3\)P\(_2\). Both compounds exhibit a high optical absorption in the visible region (\(\ge\)10\(^5\)cm\(^{-1}\)), making them potential candidate for photovoltaic applications.
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Acknowledgements
The computations were performed on the Cloud Computing System provided by CDTA and the Al-Farabi Cluster computer of the Ecole Nationale Polytechnique Oran-MAURICE AUDIN. A. Laref acknowledges the Research Center of Female Scientific and Medical College, King Saud University, for financial support.
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Bougherara, K., Al-Qaisi, S., Laref, A. et al. Ab initio Insight of the Electronic, Structural, Mechanical and Optical Properties of X\(_3\)P\(_2\) (X= Mg, Ca) from GGA and Hybrid Functional (HSE06). J Supercond Nov Magn 35, 79–86 (2022). https://doi.org/10.1007/s10948-021-06009-3
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DOI: https://doi.org/10.1007/s10948-021-06009-3