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First principle study of the optoelectronic properties of pyrazinamide drug

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The optoelectronic properties of pyrazinamide (PZA) in a monoclinic crystal structure were investigated by the full potential linear augmented plane wave (FP-LAPW) method. The Perdew-Burke-Ernzerhof generalized gradient approximation (PBE-GGA) and the Tran-Blaha modified Becke Johnson (TB-mBJ) potential were applied to calculate exchange correlation potentials. Obtained indirect band gaps of PZA are 2.25 and 3.85 eV by PBE-GGA and TB-mBJ, respectively. Calculated effective mass of carriers are \(m_{h}^{*} = 0.301 m_{0}\) and \(m_{e}^{*} = 0.117 m_{0}\) along the Γ–M direction. The strong covalent bond nature of N–C and O–C are seen around the Fermi level in the density of states spectra. The anisotropic optical properties are analyzed at the x, y, and z directions. The maximum polarization of PZA is observed in the 3.98 and 5.12 eV. Obtained optical gaps are 3.66, 3.60, and 3.65 eV at the x, y, and z-directions, respectively. At the ultraviolet region, the small absorption and the maximum reflectivity are observed at the x and z directions. The calculated absorption spectrum of PZA is in good agreement with the experimental data. Based on the obtained optical absorption edge by Tauc’s relation and light effective mass of electrons as well as high electron mobility, it is predicted that PZA is suitable for optoelectronic devices.

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The authors are grateful to P. Blaha (Vienna University of Technology, Austria) for his technical assistance in using the WIEN2k code.


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HARA: Conceptualization, Software, Resources, Data Curation, Writing—Review & Editing, Supervision, Project administration, funding acquisition. MA: Investigation, Software, Writing—Original Draft, Visualization. BM: Validation, Investigation, Writing—Review & Editing. RG: Software. MK: Writing- Reviewing and Editing, ZC: Software.

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Correspondence to H. A. Rahnamaye Aliabad.

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Rahnamaye Aliabad, H.A., Azadparvar, M., Mahdavi, B. et al. First principle study of the optoelectronic properties of pyrazinamide drug. Opt Quant Electron 55, 714 (2023).

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