Fundamental Physical Properties of LiInS2 and LiInSe2 Chalcopyrite Structured Solids
For the couple of chalcopyrite compounds, we have theoretically studied the various properties for example structural, electronic optical and mechanical properties. The band structure curve, the density of states as well as the total energy have been investigated with the help of ATK-DFT by using th...
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| Format: | Article |
| Language: | English |
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V.N. Karazin Kharkiv National University Publishing
2021-09-01
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| Series: | East European Journal of Physics |
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| Online Access: | https://periodicals.karazin.ua/eejp/article/view/17750 |
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| author | Jyoti Kumari Shalini Tomar Sukhendra Sukhendra Banwari Lal Choudharya Upasana Rani Rani Ajay Singh Verma |
| author_facet | Jyoti Kumari Shalini Tomar Sukhendra Sukhendra Banwari Lal Choudharya Upasana Rani Rani Ajay Singh Verma |
| author_sort | Jyoti Kumari |
| collection | DOAJ |
| description | For the couple of chalcopyrite compounds, we have theoretically studied the various properties for example structural, electronic optical and mechanical properties. The band structure curve, the density of states as well as the total energy have been investigated with the help of ATK-DFT by using the pseudo-potential plane wave method. For the LiInS2 and LiInSe2 chalcopyrites, we have found that these compounds possess direct band gap; which is 3.85 eV and 2.61 eV for LiInS2 and LiInSe2 respectively. It shows that the band gap is decreasing from ‘S’ to ‘Se’ as well as the B/G ratio called Pugh’s ratio is 2.10 for LiInS2 and 2.61 for LiInSe2 so these compounds are ductile in nature also these compounds are found to be mechanically stable. The study of this work display that the couple of these chalcopyrite compounds can be the promising candidate for the substitution of absorbing layer in the photovoltaic devices. |
| first_indexed | 2024-12-19T17:31:21Z |
| format | Article |
| id | doaj.art-98880087965143b2ba9e4c153a819c7a |
| institution | Directory Open Access Journal |
| issn | 2312-4334 2312-4539 |
| language | English |
| last_indexed | 2024-12-19T17:31:21Z |
| publishDate | 2021-09-01 |
| publisher | V.N. Karazin Kharkiv National University Publishing |
| record_format | Article |
| series | East European Journal of Physics |
| spelling | doaj.art-98880087965143b2ba9e4c153a819c7a2022-12-21T20:12:26ZengV.N. Karazin Kharkiv National University PublishingEast European Journal of Physics2312-43342312-45392021-09-01310.26565/2312-4334-2021-3-09Fundamental Physical Properties of LiInS2 and LiInSe2 Chalcopyrite Structured SolidsJyoti Kumari0Shalini Tomar1Sukhendra Sukhendra2Banwari Lal Choudharya3Upasana Rani Rani4Ajay Singh Verma5aDepartment of Physics, Banasthali Vidyapith, Rajasthan, IndiaDepartment of Physics, Banasthali Vidyapith, Rajasthan, IndiaDepartment of Physics, GDC Memorial College, Bahal, Bhiwani, IndiaDepartment of Physics, Banasthali Vidyapith, Rajasthan, IndiaDepartment of Physics, Banasthali Vidyapith, Rajasthan, IndiaDepartment of Natural and Applied Sciences, Glocal University, Saharanpur, IndiaFor the couple of chalcopyrite compounds, we have theoretically studied the various properties for example structural, electronic optical and mechanical properties. The band structure curve, the density of states as well as the total energy have been investigated with the help of ATK-DFT by using the pseudo-potential plane wave method. For the LiInS2 and LiInSe2 chalcopyrites, we have found that these compounds possess direct band gap; which is 3.85 eV and 2.61 eV for LiInS2 and LiInSe2 respectively. It shows that the band gap is decreasing from ‘S’ to ‘Se’ as well as the B/G ratio called Pugh’s ratio is 2.10 for LiInS2 and 2.61 for LiInSe2 so these compounds are ductile in nature also these compounds are found to be mechanically stable. The study of this work display that the couple of these chalcopyrite compounds can be the promising candidate for the substitution of absorbing layer in the photovoltaic devices.https://periodicals.karazin.ua/eejp/article/view/17750Ab-initio calculationselectronic propertiesoptical propertieselastic constants |
| spellingShingle | Jyoti Kumari Shalini Tomar Sukhendra Sukhendra Banwari Lal Choudharya Upasana Rani Rani Ajay Singh Verma Fundamental Physical Properties of LiInS2 and LiInSe2 Chalcopyrite Structured Solids East European Journal of Physics Ab-initio calculations electronic properties optical properties elastic constants |
| title | Fundamental Physical Properties of LiInS2 and LiInSe2 Chalcopyrite Structured Solids |
| title_full | Fundamental Physical Properties of LiInS2 and LiInSe2 Chalcopyrite Structured Solids |
| title_fullStr | Fundamental Physical Properties of LiInS2 and LiInSe2 Chalcopyrite Structured Solids |
| title_full_unstemmed | Fundamental Physical Properties of LiInS2 and LiInSe2 Chalcopyrite Structured Solids |
| title_short | Fundamental Physical Properties of LiInS2 and LiInSe2 Chalcopyrite Structured Solids |
| title_sort | fundamental physical properties of liins2 and liinse2 chalcopyrite structured solids |
| topic | Ab-initio calculations electronic properties optical properties elastic constants |
| url | https://periodicals.karazin.ua/eejp/article/view/17750 |
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