Structural, electronic and mechanical properties of AgIn1−XGaXS2 (X = 0, 0.25, 0.50, 0.75, 1) chalcogenides
The structural, electronic and mechanical properties of AgIn 1−X Ga X S 2 (X = 0, 0.25, 0.50, 0.75, 1) chalcogenides are investigated. The crystal structure of ternary semiconductors is the chalcopyrite structure with space group I 4 ¯ 2 d . In this work, first principles calculations are carried ou...
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| Veröffentlicht in: | Indian journal of physics 2021-09, Vol.95 (9), p.1751-1756 |
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| creator | Padmavathy, R. Amudhavalli, A. Rajeswarapalanichamy, R. Iyakutti, K. |
| description | The structural, electronic and mechanical properties of AgIn
1−X
Ga
X
S
2
(X = 0, 0.25, 0.50, 0.75, 1) chalcogenides are investigated. The crystal structure of ternary semiconductors is the chalcopyrite structure with space group
I
4
¯
2
d
. In this work, first principles calculations are carried out based on density functional theory within the local density approximation to analyze the structural, electronic and mechanical properties of chalcogenides. The calculated lattice constant values are in good agreement with the available data. The lattice constants and the energy gap value increase with the increase in concentration of Gallium (Ga) in AgIn
1−X
Ga
X
S
2
. The electronic structure reveals that these materials are semiconductors. The calculated elastic constants indicate that these chalcogenide materials are mechanically stable at normal pressure. The semiconducting nature of these materials may prove their applications in solar cells and photovoltaic absorbers. |
| doi_str_mv | 10.1007/s12648-020-01841-0 |
| format | Article |
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1−X
Ga
X
S
2
(X = 0, 0.25, 0.50, 0.75, 1) chalcogenides are investigated. The crystal structure of ternary semiconductors is the chalcopyrite structure with space group
I
4
¯
2
d
. In this work, first principles calculations are carried out based on density functional theory within the local density approximation to analyze the structural, electronic and mechanical properties of chalcogenides. The calculated lattice constant values are in good agreement with the available data. The lattice constants and the energy gap value increase with the increase in concentration of Gallium (Ga) in AgIn
1−X
Ga
X
S
2
. The electronic structure reveals that these materials are semiconductors. The calculated elastic constants indicate that these chalcogenide materials are mechanically stable at normal pressure. The semiconducting nature of these materials may prove their applications in solar cells and photovoltaic absorbers.</description><identifier>ISSN: 0973-1458</identifier><identifier>EISSN: 0974-9845</identifier><identifier>DOI: 10.1007/s12648-020-01841-0</identifier><language>eng</language><publisher>New Delhi: Springer India</publisher><subject>Astrophysics and Astroparticles ; Chalcogenides ; Chalcopyrite ; Crystal structure ; Density functional theory ; Elastic properties ; Electronic structure ; Energy gap ; First principles ; Gallium ; Lattice parameters ; Mathematical analysis ; Mechanical properties ; Original Paper ; Photovoltaic cells ; Physics ; Physics and Astronomy ; Semiconductors ; Solar cells</subject><ispartof>Indian journal of physics, 2021-09, Vol.95 (9), p.1751-1756</ispartof><rights>Indian Association for the Cultivation of Science 2020</rights><rights>Indian Association for the Cultivation of Science 2020.</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c319t-d2f982721e0b2cb8745ad73d8692ae33e57f87a6a20398587c7d417b12d658d33</citedby><cites>FETCH-LOGICAL-c319t-d2f982721e0b2cb8745ad73d8692ae33e57f87a6a20398587c7d417b12d658d33</cites><orcidid>0000-0002-1757-3468</orcidid></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktopdf>$$Uhttps://link.springer.com/content/pdf/10.1007/s12648-020-01841-0$$EPDF$$P50$$Gspringer$$H</linktopdf><linktohtml>$$Uhttps://link.springer.com/10.1007/s12648-020-01841-0$$EHTML$$P50$$Gspringer$$H</linktohtml><link.rule.ids>314,780,784,27924,27925,41488,42557,51319</link.rule.ids></links><search><creatorcontrib>Padmavathy, R.</creatorcontrib><creatorcontrib>Amudhavalli, A.</creatorcontrib><creatorcontrib>Rajeswarapalanichamy, R.</creatorcontrib><creatorcontrib>Iyakutti, K.</creatorcontrib><title>Structural, electronic and mechanical properties of AgIn1−XGaXS2 (X = 0, 0.25, 0.50, 0.75, 1) chalcogenides</title><title>Indian journal of physics</title><addtitle>Indian J Phys</addtitle><description>The structural, electronic and mechanical properties of AgIn
1−X
Ga
X
S
2
(X = 0, 0.25, 0.50, 0.75, 1) chalcogenides are investigated. The crystal structure of ternary semiconductors is the chalcopyrite structure with space group
I
4
¯
2
d
. In this work, first principles calculations are carried out based on density functional theory within the local density approximation to analyze the structural, electronic and mechanical properties of chalcogenides. The calculated lattice constant values are in good agreement with the available data. The lattice constants and the energy gap value increase with the increase in concentration of Gallium (Ga) in AgIn
1−X
Ga
X
S
2
. The electronic structure reveals that these materials are semiconductors. The calculated elastic constants indicate that these chalcogenide materials are mechanically stable at normal pressure. The semiconducting nature of these materials may prove their applications in solar cells and photovoltaic absorbers.</description><subject>Astrophysics and Astroparticles</subject><subject>Chalcogenides</subject><subject>Chalcopyrite</subject><subject>Crystal structure</subject><subject>Density functional theory</subject><subject>Elastic properties</subject><subject>Electronic structure</subject><subject>Energy gap</subject><subject>First principles</subject><subject>Gallium</subject><subject>Lattice parameters</subject><subject>Mathematical analysis</subject><subject>Mechanical properties</subject><subject>Original Paper</subject><subject>Photovoltaic cells</subject><subject>Physics</subject><subject>Physics and Astronomy</subject><subject>Semiconductors</subject><subject>Solar cells</subject><issn>0973-1458</issn><issn>0974-9845</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2021</creationdate><recordtype>article</recordtype><recordid>eNp9UD1PwzAQjRBIlMIfYLLEAlJTzl-xMzCgCkqlSgwFqZvlOk5JlSatnQxsjLDyE_tLcBskNoa7eye99-70ougSwxADiFuPScJkDARiwJLhGI6iHqSCxalk_PiAaYwZl6fRmfcrgCTFgvei7axxrWlap8sBsqU1jaurwiBdZWhtzZsOiy7RxtUb65rCelTn6H45qfDu83s-1vMZQdfz3cfXXSgYIBgSvu_8gEXA-AYFm9LUS1sVmfXn0UmuS28vfmc_en18eBk9xdPn8WR0P40NxWkTZyRPJREEW1gQs5CCcZ0JmskkJdpSarnIpdCJJkBTyaUwImNYLDDJEi4zSvvRVecbft-21jdqVbeuCicV4UkCnAGwwCIdy7jae2dztXHFWrt3hUHto1VdtCpEqw7RKggi2ol8IFdL6_6s_1H9APakeZo</recordid><startdate>20210901</startdate><enddate>20210901</enddate><creator>Padmavathy, R.</creator><creator>Amudhavalli, A.</creator><creator>Rajeswarapalanichamy, R.</creator><creator>Iyakutti, K.</creator><general>Springer India</general><general>Springer Nature B.V</general><scope>AAYXX</scope><scope>CITATION</scope><scope>7U5</scope><scope>8FD</scope><scope>H8D</scope><scope>L7M</scope><orcidid>https://orcid.org/0000-0002-1757-3468</orcidid></search><sort><creationdate>20210901</creationdate><title>Structural, electronic and mechanical properties of AgIn1−XGaXS2 (X = 0, 0.25, 0.50, 0.75, 1) chalcogenides</title><author>Padmavathy, R. ; Amudhavalli, A. ; Rajeswarapalanichamy, R. ; Iyakutti, K.</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c319t-d2f982721e0b2cb8745ad73d8692ae33e57f87a6a20398587c7d417b12d658d33</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2021</creationdate><topic>Astrophysics and Astroparticles</topic><topic>Chalcogenides</topic><topic>Chalcopyrite</topic><topic>Crystal structure</topic><topic>Density functional theory</topic><topic>Elastic properties</topic><topic>Electronic structure</topic><topic>Energy gap</topic><topic>First principles</topic><topic>Gallium</topic><topic>Lattice parameters</topic><topic>Mathematical analysis</topic><topic>Mechanical properties</topic><topic>Original Paper</topic><topic>Photovoltaic cells</topic><topic>Physics</topic><topic>Physics and Astronomy</topic><topic>Semiconductors</topic><topic>Solar cells</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Padmavathy, R.</creatorcontrib><creatorcontrib>Amudhavalli, A.</creatorcontrib><creatorcontrib>Rajeswarapalanichamy, R.</creatorcontrib><creatorcontrib>Iyakutti, K.</creatorcontrib><collection>CrossRef</collection><collection>Solid State and Superconductivity Abstracts</collection><collection>Technology Research Database</collection><collection>Aerospace Database</collection><collection>Advanced Technologies Database with Aerospace</collection><jtitle>Indian journal of physics</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Padmavathy, R.</au><au>Amudhavalli, A.</au><au>Rajeswarapalanichamy, R.</au><au>Iyakutti, K.</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Structural, electronic and mechanical properties of AgIn1−XGaXS2 (X = 0, 0.25, 0.50, 0.75, 1) chalcogenides</atitle><jtitle>Indian journal of physics</jtitle><stitle>Indian J Phys</stitle><date>2021-09-01</date><risdate>2021</risdate><volume>95</volume><issue>9</issue><spage>1751</spage><epage>1756</epage><pages>1751-1756</pages><issn>0973-1458</issn><eissn>0974-9845</eissn><abstract>The structural, electronic and mechanical properties of AgIn
1−X
Ga
X
S
2
(X = 0, 0.25, 0.50, 0.75, 1) chalcogenides are investigated. The crystal structure of ternary semiconductors is the chalcopyrite structure with space group
I
4
¯
2
d
. In this work, first principles calculations are carried out based on density functional theory within the local density approximation to analyze the structural, electronic and mechanical properties of chalcogenides. The calculated lattice constant values are in good agreement with the available data. The lattice constants and the energy gap value increase with the increase in concentration of Gallium (Ga) in AgIn
1−X
Ga
X
S
2
. The electronic structure reveals that these materials are semiconductors. The calculated elastic constants indicate that these chalcogenide materials are mechanically stable at normal pressure. The semiconducting nature of these materials may prove their applications in solar cells and photovoltaic absorbers.</abstract><cop>New Delhi</cop><pub>Springer India</pub><doi>10.1007/s12648-020-01841-0</doi><tpages>6</tpages><orcidid>https://orcid.org/0000-0002-1757-3468</orcidid></addata></record> |
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| ispartof | Indian journal of physics, 2021-09, Vol.95 (9), p.1751-1756 |
| issn | 0973-1458 0974-9845 |
| language | eng |
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| subjects | Astrophysics and Astroparticles Chalcogenides Chalcopyrite Crystal structure Density functional theory Elastic properties Electronic structure Energy gap First principles Gallium Lattice parameters Mathematical analysis Mechanical properties Original Paper Photovoltaic cells Physics Physics and Astronomy Semiconductors Solar cells |
| title | Structural, electronic and mechanical properties of AgIn1−XGaXS2 (X = 0, 0.25, 0.50, 0.75, 1) chalcogenides |
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