Pressure induced mechanical, opto-electronics, and transport properties of ZnHfO3 oxide for solar cell and energy harvesting devices
Based on the density functional theory, we systematically investigate the effect of pressure on the mechanical, optoelectronic, and transport properties of ZnHfO _3 . 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 hav...
| Main Authors: | , , , , |
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| Format: | Article |
| Language: | English |
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IOP Publishing
2021-01-01
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| Series: | Materials Research Express |
| Subjects: | |
| Online Access: | https://doi.org/10.1088/2053-1591/ac0739 |
| _version_ | 1797746946642804736 |
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| author | Asif Mahmood Shahid M Ramay Waheed Al-Masry Ateyah A Al-Zahrani H M Shaikh |
| author_facet | Asif Mahmood Shahid M Ramay Waheed Al-Masry Ateyah A Al-Zahrani H M Shaikh |
| author_sort | Asif Mahmood |
| collection | DOAJ |
| description | Based on the density functional theory, we systematically investigate the effect of pressure on the mechanical, optoelectronic, and transport properties of ZnHfO _3 . 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 ZnHfO _3 show high potential for thermoelectric applications. |
| first_indexed | 2024-03-12T15:44:06Z |
| format | Article |
| id | doaj.art-7889c1a097c74f9a851d179b6eafa4a3 |
| institution | Directory Open Access Journal |
| issn | 2053-1591 |
| language | English |
| last_indexed | 2024-03-12T15:44:06Z |
| publishDate | 2021-01-01 |
| publisher | IOP Publishing |
| record_format | Article |
| series | Materials Research Express |
| spelling | doaj.art-7889c1a097c74f9a851d179b6eafa4a32023-08-09T15:50:17ZengIOP PublishingMaterials Research Express2053-15912021-01-018606550410.1088/2053-1591/ac0739Pressure induced mechanical, opto-electronics, and transport properties of ZnHfO3 oxide for solar cell and energy harvesting devicesAsif Mahmood0https://orcid.org/0000-0003-1803-8384Shahid M Ramay1https://orcid.org/0000-0001-6938-2738Waheed Al-Masry2Ateyah A Al-Zahrani3H M Shaikh4College of Engineering, Chemical Engineering Department, King Saud University , Riyadh, Saudi ArabiaCollege of Science, Department of Physics and Astronomy, King Saud University , Riyadh, 11451, Saudi ArabiaCollege of Engineering, Chemical Engineering Department, King Saud University , Riyadh, Saudi ArabiaCollege of Engineering, Chemical Engineering Department, King Saud University , Riyadh, Saudi ArabiaCollege of Engineering, Chemical Engineering Department, King Saud University , Riyadh, Saudi ArabiaBased on the density functional theory, we systematically investigate the effect of pressure on the mechanical, optoelectronic, and transport properties of ZnHfO _3 . 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 ZnHfO _3 show high potential for thermoelectric applications.https://doi.org/10.1088/2053-1591/ac0739zinc based perovskiteunder pressure electronic propertiesoptoelectronic propertiesfigure of merit (ZT) |
| spellingShingle | Asif Mahmood Shahid M Ramay Waheed Al-Masry Ateyah A Al-Zahrani H M Shaikh Pressure induced mechanical, opto-electronics, and transport properties of ZnHfO3 oxide for solar cell and energy harvesting devices Materials Research Express zinc based perovskite under pressure electronic properties optoelectronic properties figure of merit (ZT) |
| title | Pressure induced mechanical, opto-electronics, and transport properties of ZnHfO3 oxide for solar cell and energy harvesting devices |
| title_full | Pressure induced mechanical, opto-electronics, and transport properties of ZnHfO3 oxide for solar cell and energy harvesting devices |
| title_fullStr | Pressure induced mechanical, opto-electronics, and transport properties of ZnHfO3 oxide for solar cell and energy harvesting devices |
| title_full_unstemmed | Pressure induced mechanical, opto-electronics, and transport properties of ZnHfO3 oxide for solar cell and energy harvesting devices |
| title_short | Pressure induced mechanical, opto-electronics, and transport properties of ZnHfO3 oxide for solar cell and energy harvesting devices |
| title_sort | pressure induced mechanical opto electronics and transport properties of znhfo3 oxide for solar cell and energy harvesting devices |
| topic | zinc based perovskite under pressure electronic properties optoelectronic properties figure of merit (ZT) |
| url | https://doi.org/10.1088/2053-1591/ac0739 |
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