Pressure induced mechanical, opto-electronics, and transport properties of ZnHfO3 oxide for solar cell and energy harvesting devices

• Published in: Materials research express Vol. 8; no. 6; pp. 065504 - 65513
• Main Authors: Mahmood, Asif, Ramay, Shahid M, Al-Masry, Waheed, Al-Zahrani, Ateyah A, Shaikh, H M
• Format: Journal Article
• Language: English
• Published: Bristol IOP Publishing 01.06.2021
• Subjects: Bulk modulus; Critical pressure; Density functional theory; Electrical resistivity; Electron transport; Electronic properties; Energy gap; Energy harvesting; figure of merit (ZT); Lattice parameters; Mathematical analysis; Optical properties; optoelectronic properties; Optoelectronics; Photovoltaic cells; Power factor; Pressure effects; Seebeck effect; Solar cells; Thermal conductivity; Transport properties; under pressure electronic properties; zinc based perovskite
• ISSN: 2053-1591
• DOI: 10.1088/2053-1591/ac0739

Based on the density functional theory, we systematically investigate the effect of pressure on the mechanical, optoelectronic, and transport properties of ZnHfO3. The pressure has been employed up to 30 GPa in a step-size of 10 GPa. A slight variation in the lattice constant and Bulk modulus have been observed at the applied pressure steps. The electronic properties are significantly tuned by applying pressure. The calculated bandgap values slightly increase with increasing the pressure and its values start to decrease after the critical pressure of 20 GPa. More interestingly, a transition from indirect to direct band has been observed at the critical pressure. This transition of the bandgap is also justified by studying the optical properties like dielectric constant, refraction, and absorption at different pressure. Furthermore, we studied the electronic transport properties in terms of electrical conductivity, thermal conductivity, See-beck coefficient, and power factor at temperature (300–800 K). The calculated lattice thermal conductivities are low while the electrical conductivities and Seebeck coefficients are high at all pressure. Thus, the properties of the ZnHfO3 show high potential for thermoelectric applications.