Ab Initio Study of Carrier Mobility, Thermodynamic and Thermoelectric Properties of Kesterite Cu2ZnGeS4
The kesterite Cu2ZnGeS4 (CZGS) has recently gained significant interest in the scientific community. In this work, we investigated the thermodynamic and thermoelectric properties of CZGS by employing the first-principals calculation in association with the quasi-harmonic approximation, Boltzmann tra...
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| Veröffentlicht in: | International journal of molecular sciences 2022-11, Vol.23 (21), p.12785 |
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| creator | El Hamdaoui, Jawad El Kria, Mohamed Lakaal, Kamal El-Yadri, Mohamed Feddi, El Mustapha Pedraja Rejas, Liliana Pedraja Pérez, Laura M. Díaz, Pablo Mora-Ramos, Miguel E. Laroze, David |
| description | The kesterite Cu2ZnGeS4 (CZGS) has recently gained significant interest in the scientific community. In this work, we investigated the thermodynamic and thermoelectric properties of CZGS by employing the first-principals calculation in association with the quasi-harmonic approximation, Boltzmann transport theory, deformation potential theory, and slack model. We obtained a bandgap of 2.05 eV and high carrier mobility. We found that CZGS exhibits adequate thermoelectric properties as a promising material for thermoelectric applications. The calculated Seebeck coefficient at room temperature is 149 µV·K−1. We also determined the thermal and electrical conductivity, the power factor, and the figure of merit. In addition, the thermodynamic properties such as Debye temperature, entropy, and constant volume heat capacity are estimated. According to our results, it is concluded that the Slack model fails to provide correct values for lattice thermal conductivity in this material. |
| doi_str_mv | 10.3390/ijms232112785 |
| format | Article |
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In this work, we investigated the thermodynamic and thermoelectric properties of CZGS by employing the first-principals calculation in association with the quasi-harmonic approximation, Boltzmann transport theory, deformation potential theory, and slack model. We obtained a bandgap of 2.05 eV and high carrier mobility. We found that CZGS exhibits adequate thermoelectric properties as a promising material for thermoelectric applications. The calculated Seebeck coefficient at room temperature is 149 µV·K−1. We also determined the thermal and electrical conductivity, the power factor, and the figure of merit. In addition, the thermodynamic properties such as Debye temperature, entropy, and constant volume heat capacity are estimated. According to our results, it is concluded that the Slack model fails to provide correct values for lattice thermal conductivity in this material.</description><identifier>ISSN: 1422-0067</identifier><identifier>ISSN: 1661-6596</identifier><identifier>EISSN: 1422-0067</identifier><identifier>DOI: 10.3390/ijms232112785</identifier><identifier>PMID: 36361579</identifier><language>eng</language><publisher>Basel: MDPI AG</publisher><subject>Carrier mobility ; Debye temperature ; Electrical conductivity ; Electrical resistivity ; Figure of merit ; Heat conductivity ; Investigations ; Mobility ; Potential theory ; Power factor ; Room temperature ; Seebeck effect ; Semiconductors ; Temperature ; Thermal conductivity ; Thermodynamics ; Thermoelectric materials ; Thermoelectricity ; Transport theory</subject><ispartof>International journal of molecular sciences, 2022-11, Vol.23 (21), p.12785</ispartof><rights>2022 by the authors. Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https://creativecommons.org/licenses/by/4.0/). 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According to our results, it is concluded that the Slack model fails to provide correct values for lattice thermal conductivity in this material.</description><subject>Carrier mobility</subject><subject>Debye temperature</subject><subject>Electrical conductivity</subject><subject>Electrical resistivity</subject><subject>Figure of merit</subject><subject>Heat conductivity</subject><subject>Investigations</subject><subject>Mobility</subject><subject>Potential theory</subject><subject>Power factor</subject><subject>Room temperature</subject><subject>Seebeck effect</subject><subject>Semiconductors</subject><subject>Temperature</subject><subject>Thermal conductivity</subject><subject>Thermodynamics</subject><subject>Thermoelectric materials</subject><subject>Thermoelectricity</subject><subject>Transport theory</subject><issn>1422-0067</issn><issn>1661-6596</issn><issn>1422-0067</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2022</creationdate><recordtype>article</recordtype><sourceid>8G5</sourceid><sourceid>BENPR</sourceid><sourceid>GUQSH</sourceid><sourceid>M2O</sourceid><recordid>eNpdkctLxDAQxoMouj6O3gtePFjNo003F0EWH4srCq4XLyFNppqlbdYkFfa_N4uLqKcZZn58M98MQscEnzMm8IVddIEySgitxuUWGpGC0hxjXm3_yvfQfggLjBNYil20xzjjpKzECL1d1dm0t9G67DkOZpW5Jpso7y347MHVtrVxdZbN38F3zqx61Vmdqd5sKtCCjj6Vnrxbgo8WwlrgHkIEbyNkk4G-9rfwXByinUa1AY428QC93FzPJ3f57PF2Orma5ZoJGnMNuOKloVgLXmLN2ZiQWjQKE10LonmiKipMQYVWgA1uUuRNgyswY25IzQ7Q5bfucqg7MBr66FUrl952yq-kU1b-7fT2Xb65T5nmcYpZEjjdCHj3MSQjsrNBQ9uqHtwQJK1YOeZcMJLQk3_owg2-T_bWVMGLdH-eqPyb0t6F4KH5WYZguX6h_PNC9gXJGo6w</recordid><startdate>20221101</startdate><enddate>20221101</enddate><creator>El Hamdaoui, Jawad El</creator><creator>Kria, Mohamed</creator><creator>Lakaal, Kamal</creator><creator>El-Yadri, Mohamed</creator><creator>Feddi, El Mustapha</creator><creator>Pedraja Rejas, Liliana Pedraja</creator><creator>Pérez, Laura M.</creator><creator>Díaz, Pablo</creator><creator>Mora-Ramos, Miguel E.</creator><creator>Laroze, David</creator><general>MDPI AG</general><general>MDPI</general><scope>AAYXX</scope><scope>CITATION</scope><scope>3V.</scope><scope>7X7</scope><scope>7XB</scope><scope>88E</scope><scope>8FI</scope><scope>8FJ</scope><scope>8FK</scope><scope>8G5</scope><scope>ABUWG</scope><scope>AFKRA</scope><scope>AZQEC</scope><scope>BENPR</scope><scope>CCPQU</scope><scope>DWQXO</scope><scope>FYUFA</scope><scope>GHDGH</scope><scope>GNUQQ</scope><scope>GUQSH</scope><scope>K9.</scope><scope>M0S</scope><scope>M1P</scope><scope>M2O</scope><scope>MBDVC</scope><scope>PIMPY</scope><scope>PQEST</scope><scope>PQQKQ</scope><scope>PQUKI</scope><scope>PRINS</scope><scope>Q9U</scope><scope>7X8</scope><scope>5PM</scope><orcidid>https://orcid.org/0000-0003-4696-9231</orcidid><orcidid>https://orcid.org/0000-0002-6487-8096</orcidid><orcidid>https://orcid.org/0000-0002-9059-5882</orcidid><orcidid>https://orcid.org/0000-0002-8624-1707</orcidid><orcidid>https://orcid.org/0000-0003-3650-7519</orcidid><orcidid>https://orcid.org/0000-0001-5524-9725</orcidid><orcidid>https://orcid.org/0000-0002-2915-309X</orcidid><orcidid>https://orcid.org/0000-0002-6232-9958</orcidid><orcidid>https://orcid.org/0000-0001-6641-3623</orcidid></search><sort><creationdate>20221101</creationdate><title>Ab Initio Study of Carrier Mobility, Thermodynamic and Thermoelectric Properties of Kesterite Cu2ZnGeS4</title><author>El Hamdaoui, Jawad El ; Kria, Mohamed ; Lakaal, Kamal ; El-Yadri, Mohamed ; Feddi, El Mustapha ; Pedraja Rejas, Liliana Pedraja ; Pérez, Laura M. ; Díaz, Pablo ; Mora-Ramos, Miguel E. ; Laroze, David</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c392t-ce0765d20c9650c63811b9fa01cb91c6c39729d429cae0d0f9ca6ff07ed86d1b3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2022</creationdate><topic>Carrier mobility</topic><topic>Debye temperature</topic><topic>Electrical conductivity</topic><topic>Electrical resistivity</topic><topic>Figure of merit</topic><topic>Heat conductivity</topic><topic>Investigations</topic><topic>Mobility</topic><topic>Potential theory</topic><topic>Power factor</topic><topic>Room temperature</topic><topic>Seebeck effect</topic><topic>Semiconductors</topic><topic>Temperature</topic><topic>Thermal conductivity</topic><topic>Thermodynamics</topic><topic>Thermoelectric materials</topic><topic>Thermoelectricity</topic><topic>Transport theory</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>El Hamdaoui, Jawad El</creatorcontrib><creatorcontrib>Kria, Mohamed</creatorcontrib><creatorcontrib>Lakaal, Kamal</creatorcontrib><creatorcontrib>El-Yadri, Mohamed</creatorcontrib><creatorcontrib>Feddi, El Mustapha</creatorcontrib><creatorcontrib>Pedraja Rejas, Liliana Pedraja</creatorcontrib><creatorcontrib>Pérez, Laura M.</creatorcontrib><creatorcontrib>Díaz, Pablo</creatorcontrib><creatorcontrib>Mora-Ramos, Miguel E.</creatorcontrib><creatorcontrib>Laroze, David</creatorcontrib><collection>CrossRef</collection><collection>ProQuest Central (Corporate)</collection><collection>Health & Medical Collection</collection><collection>ProQuest Central (purchase pre-March 2016)</collection><collection>Medical Database (Alumni Edition)</collection><collection>Hospital Premium Collection</collection><collection>Hospital Premium Collection (Alumni Edition)</collection><collection>ProQuest Central (Alumni) (purchase pre-March 2016)</collection><collection>Research Library (Alumni Edition)</collection><collection>ProQuest Central (Alumni Edition)</collection><collection>ProQuest Central UK/Ireland</collection><collection>ProQuest Central Essentials</collection><collection>ProQuest Central</collection><collection>ProQuest One Community College</collection><collection>ProQuest Central Korea</collection><collection>Health Research Premium Collection</collection><collection>Health Research Premium Collection (Alumni)</collection><collection>ProQuest Central Student</collection><collection>Research Library Prep</collection><collection>ProQuest Health & Medical Complete (Alumni)</collection><collection>Health & Medical Collection (Alumni Edition)</collection><collection>Medical Database</collection><collection>Research Library</collection><collection>Research Library (Corporate)</collection><collection>Publicly Available Content Database</collection><collection>ProQuest One Academic Eastern Edition (DO NOT USE)</collection><collection>ProQuest One Academic</collection><collection>ProQuest One Academic UKI Edition</collection><collection>ProQuest Central China</collection><collection>ProQuest Central Basic</collection><collection>MEDLINE - Academic</collection><collection>PubMed Central (Full Participant titles)</collection><jtitle>International journal of molecular sciences</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>El Hamdaoui, Jawad El</au><au>Kria, Mohamed</au><au>Lakaal, Kamal</au><au>El-Yadri, Mohamed</au><au>Feddi, El Mustapha</au><au>Pedraja Rejas, Liliana Pedraja</au><au>Pérez, Laura M.</au><au>Díaz, Pablo</au><au>Mora-Ramos, Miguel E.</au><au>Laroze, David</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Ab Initio Study of Carrier Mobility, Thermodynamic and Thermoelectric Properties of Kesterite Cu2ZnGeS4</atitle><jtitle>International journal of molecular sciences</jtitle><date>2022-11-01</date><risdate>2022</risdate><volume>23</volume><issue>21</issue><spage>12785</spage><pages>12785-</pages><issn>1422-0067</issn><issn>1661-6596</issn><eissn>1422-0067</eissn><abstract>The kesterite Cu2ZnGeS4 (CZGS) has recently gained significant interest in the scientific community. In this work, we investigated the thermodynamic and thermoelectric properties of CZGS by employing the first-principals calculation in association with the quasi-harmonic approximation, Boltzmann transport theory, deformation potential theory, and slack model. We obtained a bandgap of 2.05 eV and high carrier mobility. We found that CZGS exhibits adequate thermoelectric properties as a promising material for thermoelectric applications. The calculated Seebeck coefficient at room temperature is 149 µV·K−1. We also determined the thermal and electrical conductivity, the power factor, and the figure of merit. In addition, the thermodynamic properties such as Debye temperature, entropy, and constant volume heat capacity are estimated. According to our results, it is concluded that the Slack model fails to provide correct values for lattice thermal conductivity in this material.</abstract><cop>Basel</cop><pub>MDPI AG</pub><pmid>36361579</pmid><doi>10.3390/ijms232112785</doi><orcidid>https://orcid.org/0000-0003-4696-9231</orcidid><orcidid>https://orcid.org/0000-0002-6487-8096</orcidid><orcidid>https://orcid.org/0000-0002-9059-5882</orcidid><orcidid>https://orcid.org/0000-0002-8624-1707</orcidid><orcidid>https://orcid.org/0000-0003-3650-7519</orcidid><orcidid>https://orcid.org/0000-0001-5524-9725</orcidid><orcidid>https://orcid.org/0000-0002-2915-309X</orcidid><orcidid>https://orcid.org/0000-0002-6232-9958</orcidid><orcidid>https://orcid.org/0000-0001-6641-3623</orcidid><oa>free_for_read</oa></addata></record> |
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| subjects | Carrier mobility Debye temperature Electrical conductivity Electrical resistivity Figure of merit Heat conductivity Investigations Mobility Potential theory Power factor Room temperature Seebeck effect Semiconductors Temperature Thermal conductivity Thermodynamics Thermoelectric materials Thermoelectricity Transport theory |
| title | Ab Initio Study of Carrier Mobility, Thermodynamic and Thermoelectric Properties of Kesterite Cu2ZnGeS4 |
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