Strain Effects on the Electronic and Optical Properties of Kesterite Cu<sub>2</sub>ZnGeX<sub>4</sub> (X = S, Se): First-Principles Study
Following the chronological stages of calculations imposed by the WIEN2K code, we have performed a series of density functional theory calculations, from which we were able to study the effect of strain on the kesterite structures for two quaternary semiconductor compounds Cu<inline-formula>&l...
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MDPI AG
2021-10-01
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| Series: | Nanomaterials |
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| Online Access: | https://www.mdpi.com/2079-4991/11/10/2692 |
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| author | Jawad El Hamdaoui Mohamed El-Yadri Mohamed Farkous Mohamed Kria Maykel Courel Miguel Ojeda Laura M. Pérez Anton Tiutiunnyk David Laroze El Mustapha Feddi |
| author_facet | Jawad El Hamdaoui Mohamed El-Yadri Mohamed Farkous Mohamed Kria Maykel Courel Miguel Ojeda Laura M. Pérez Anton Tiutiunnyk David Laroze El Mustapha Feddi |
| author_sort | Jawad El Hamdaoui |
| collection | DOAJ |
| description | Following the chronological stages of calculations imposed by the WIEN2K code, we have performed a series of density functional theory calculations, from which we were able to study the effect of strain on the kesterite structures for two quaternary semiconductor compounds Cu<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msub><mrow></mrow><mn>2</mn></msub></semantics></math></inline-formula>ZnGeS<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msub><mrow></mrow><mn>4</mn></msub></semantics></math></inline-formula> and Cu<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msub><mrow></mrow><mn>2</mn></msub></semantics></math></inline-formula>ZnGeSe<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msub><mrow></mrow><mn>4</mn></msub></semantics></math></inline-formula>. Remarkable changes were found in the electronic and optical properties of these two materials during the application of biaxial strain. Indeed, the band gap energy of both materials decreases from the equilibrium state, and the applied strain is more pronounced. The main optical features are also related to the applied strain. Notably, we found that the energies of the peaks present in the dielectric function spectra are slightly shifted towards low energies with strain, leading to significant refraction and extinction index responses. The obtained results can be used to reinforce the candidature of Cu<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msub><mrow></mrow><mn>2</mn></msub></semantics></math></inline-formula>ZnGeX<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msub><mrow></mrow><mn>4</mn></msub></semantics></math></inline-formula>(X = S, Se) in the field of photovoltaic devices. |
| first_indexed | 2024-03-10T06:19:27Z |
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| id | doaj.art-ae26509187d5428c906b0acb0fa7d272 |
| institution | Directory Open Access Journal |
| issn | 2079-4991 |
| language | English |
| last_indexed | 2024-03-10T06:19:27Z |
| publishDate | 2021-10-01 |
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| series | Nanomaterials |
| spelling | doaj.art-ae26509187d5428c906b0acb0fa7d2722023-11-22T19:25:12ZengMDPI AGNanomaterials2079-49912021-10-011110269210.3390/nano11102692Strain Effects on the Electronic and Optical Properties of Kesterite Cu<sub>2</sub>ZnGeX<sub>4</sub> (X = S, Se): First-Principles StudyJawad El Hamdaoui0Mohamed El-Yadri1Mohamed Farkous2Mohamed Kria3Maykel Courel4Miguel Ojeda5Laura M. Pérez6Anton Tiutiunnyk7David Laroze8El Mustapha Feddi9Group of Optoelectronic of Semiconductors and Nanomaterials, ENSAM, Mohammed V University in Rabat, Rabat 10100, MoroccoGroup of Optoelectronic of Semiconductors and Nanomaterials, ENSAM, Mohammed V University in Rabat, Rabat 10100, MoroccoGroup of Optoelectronic of Semiconductors and Nanomaterials, ENSAM, Mohammed V University in Rabat, Rabat 10100, MoroccoGroup of Optoelectronic of Semiconductors and Nanomaterials, ENSAM, Mohammed V University in Rabat, Rabat 10100, MoroccoCentro Universitario de los Valles (CUValles), Universidad de Guadalajara, Ameca 46600, MexicoCentro Universitario de los Valles (CUValles), Universidad de Guadalajara, Ameca 46600, MexicoInstituto de Alta Investigación, Universidad de Tarapacá, Casilla 7 D, Arica 1000000, ChileInstituto de Alta Investigación, Universidad de Tarapacá, Casilla 7 D, Arica 1000000, ChileInstituto de Alta Investigación, Universidad de Tarapacá, Casilla 7 D, Arica 1000000, ChileGroup of Optoelectronic of Semiconductors and Nanomaterials, ENSAM, Mohammed V University in Rabat, Rabat 10100, MoroccoFollowing the chronological stages of calculations imposed by the WIEN2K code, we have performed a series of density functional theory calculations, from which we were able to study the effect of strain on the kesterite structures for two quaternary semiconductor compounds Cu<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msub><mrow></mrow><mn>2</mn></msub></semantics></math></inline-formula>ZnGeS<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msub><mrow></mrow><mn>4</mn></msub></semantics></math></inline-formula> and Cu<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msub><mrow></mrow><mn>2</mn></msub></semantics></math></inline-formula>ZnGeSe<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msub><mrow></mrow><mn>4</mn></msub></semantics></math></inline-formula>. Remarkable changes were found in the electronic and optical properties of these two materials during the application of biaxial strain. Indeed, the band gap energy of both materials decreases from the equilibrium state, and the applied strain is more pronounced. The main optical features are also related to the applied strain. Notably, we found that the energies of the peaks present in the dielectric function spectra are slightly shifted towards low energies with strain, leading to significant refraction and extinction index responses. The obtained results can be used to reinforce the candidature of Cu<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msub><mrow></mrow><mn>2</mn></msub></semantics></math></inline-formula>ZnGeX<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msub><mrow></mrow><mn>4</mn></msub></semantics></math></inline-formula>(X = S, Se) in the field of photovoltaic devices.https://www.mdpi.com/2079-4991/11/10/2692kesteriteCZGSCZGSestrain engineeringoptical properties |
| spellingShingle | Jawad El Hamdaoui Mohamed El-Yadri Mohamed Farkous Mohamed Kria Maykel Courel Miguel Ojeda Laura M. Pérez Anton Tiutiunnyk David Laroze El Mustapha Feddi Strain Effects on the Electronic and Optical Properties of Kesterite Cu<sub>2</sub>ZnGeX<sub>4</sub> (X = S, Se): First-Principles Study Nanomaterials kesterite CZGS CZGSe strain engineering optical properties |
| title | Strain Effects on the Electronic and Optical Properties of Kesterite Cu<sub>2</sub>ZnGeX<sub>4</sub> (X = S, Se): First-Principles Study |
| title_full | Strain Effects on the Electronic and Optical Properties of Kesterite Cu<sub>2</sub>ZnGeX<sub>4</sub> (X = S, Se): First-Principles Study |
| title_fullStr | Strain Effects on the Electronic and Optical Properties of Kesterite Cu<sub>2</sub>ZnGeX<sub>4</sub> (X = S, Se): First-Principles Study |
| title_full_unstemmed | Strain Effects on the Electronic and Optical Properties of Kesterite Cu<sub>2</sub>ZnGeX<sub>4</sub> (X = S, Se): First-Principles Study |
| title_short | Strain Effects on the Electronic and Optical Properties of Kesterite Cu<sub>2</sub>ZnGeX<sub>4</sub> (X = S, Se): First-Principles Study |
| title_sort | strain effects on the electronic and optical properties of kesterite cu sub 2 sub zngex sub 4 sub x s se first principles study |
| topic | kesterite CZGS CZGSe strain engineering optical properties |
| url | https://www.mdpi.com/2079-4991/11/10/2692 |
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