Comparative study by DFT method of structural, electronic and optical properties of monolayer, bilayer and bulk CdS
In this work, we studied structural, electronic and optical properties of binary compound CdS in bulk, bilayer and monolayer forms using density functional theory method with full potential integrated in Wien2k code. In our calculations, we have used the PBEsol approximation for the structural prope...
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| Veröffentlicht in: | Applied physics. A, Materials science & processing Materials science & processing, 2021-11, Vol.127 (11), Article 878 |
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| creator | Atmani, El Houssine Bziz, Ibrahim Fazouan, Nejma Aazi, Mohamed |
| description | In this work, we studied structural, electronic and optical properties of binary compound CdS in bulk, bilayer and monolayer forms using density functional theory method with full potential integrated in Wien2k code. In our calculations, we have used the PBEsol approximation for the structural properties and the TB-mBJ approximation for the electronic and the optical properties. The equilibrium lattice constants and the band gap energy obtained with monolayer and bilayer are higher than those of bulk wurtzite, while the bond length between Cd and S atoms is reduced. The bond length contraction is due to the effect of sp2 hybridization in 2D graphene-like structure, which is stronger than the effect of sp3 hybridization in bulk wurtzite. The increase in band gap energy can be explained by quantum confinement effects associated with the size reduction of CdS structure. For optical properties, we found that CdS monolayer and bilayer have low absorption and high transparency than the bulk in visible range, which is also explained by quantum confinement effects. According to these obtained properties, CdS graphene-like can be one of the promising nanomaterials for optoelectronic applications. |
| doi_str_mv | 10.1007/s00339-021-05009-3 |
| format | Article |
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In our calculations, we have used the PBEsol approximation for the structural properties and the TB-mBJ approximation for the electronic and the optical properties. The equilibrium lattice constants and the band gap energy obtained with monolayer and bilayer are higher than those of bulk wurtzite, while the bond length between Cd and S atoms is reduced. The bond length contraction is due to the effect of sp2 hybridization in 2D graphene-like structure, which is stronger than the effect of sp3 hybridization in bulk wurtzite. The increase in band gap energy can be explained by quantum confinement effects associated with the size reduction of CdS structure. For optical properties, we found that CdS monolayer and bilayer have low absorption and high transparency than the bulk in visible range, which is also explained by quantum confinement effects. According to these obtained properties, CdS graphene-like can be one of the promising nanomaterials for optoelectronic applications.</description><identifier>ISSN: 0947-8396</identifier><identifier>EISSN: 1432-0630</identifier><identifier>DOI: 10.1007/s00339-021-05009-3</identifier><language>eng</language><publisher>Berlin/Heidelberg: Springer Berlin Heidelberg</publisher><subject>Applied physics ; Approximation ; Bilayers ; Bulk density ; Characterization and Evaluation of Materials ; Chemical bonds ; Comparative studies ; Condensed Matter Physics ; Density functional theory ; Energy gap ; Graphene ; Lattice parameters ; Machines ; Manufacturing ; Materials science ; Mathematical analysis ; Monolayers ; Nanomaterials ; Nanotechnology ; Optical and Electronic Materials ; Optical properties ; Optoelectronics ; Physics ; Physics and Astronomy ; Processes ; Quantum confinement ; Size reduction ; Surfaces and Interfaces ; Thin Films ; Wurtzite</subject><ispartof>Applied physics. 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A, Materials science & processing</title><addtitle>Appl. Phys. A</addtitle><description>In this work, we studied structural, electronic and optical properties of binary compound CdS in bulk, bilayer and monolayer forms using density functional theory method with full potential integrated in Wien2k code. In our calculations, we have used the PBEsol approximation for the structural properties and the TB-mBJ approximation for the electronic and the optical properties. The equilibrium lattice constants and the band gap energy obtained with monolayer and bilayer are higher than those of bulk wurtzite, while the bond length between Cd and S atoms is reduced. The bond length contraction is due to the effect of sp2 hybridization in 2D graphene-like structure, which is stronger than the effect of sp3 hybridization in bulk wurtzite. The increase in band gap energy can be explained by quantum confinement effects associated with the size reduction of CdS structure. For optical properties, we found that CdS monolayer and bilayer have low absorption and high transparency than the bulk in visible range, which is also explained by quantum confinement effects. According to these obtained properties, CdS graphene-like can be one of the promising nanomaterials for optoelectronic applications.</description><subject>Applied physics</subject><subject>Approximation</subject><subject>Bilayers</subject><subject>Bulk density</subject><subject>Characterization and Evaluation of Materials</subject><subject>Chemical bonds</subject><subject>Comparative studies</subject><subject>Condensed Matter Physics</subject><subject>Density functional theory</subject><subject>Energy gap</subject><subject>Graphene</subject><subject>Lattice parameters</subject><subject>Machines</subject><subject>Manufacturing</subject><subject>Materials science</subject><subject>Mathematical analysis</subject><subject>Monolayers</subject><subject>Nanomaterials</subject><subject>Nanotechnology</subject><subject>Optical and Electronic Materials</subject><subject>Optical properties</subject><subject>Optoelectronics</subject><subject>Physics</subject><subject>Physics and Astronomy</subject><subject>Processes</subject><subject>Quantum confinement</subject><subject>Size reduction</subject><subject>Surfaces and Interfaces</subject><subject>Thin Films</subject><subject>Wurtzite</subject><issn>0947-8396</issn><issn>1432-0630</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2021</creationdate><recordtype>article</recordtype><recordid>eNp9kMFOwzAMhiMEEmPwApwicV3BaZq2OaLBAGkSB8Y5SlMXOrqmJClS356wIXHDF1v2_9nWT8glg2sGUNx4AM5lAilLQADIhB-RGct4mkDO4ZjMQGZFUnKZn5Iz77cQI0vTGfFLuxu006H9QurDWE-0mujdakN3GN5tTW0T2240YXS6W1Ds0ARn-9ZQ3cfpEFqjOzo4O6ALLfofYGd72-kJ3YJW7b7Yi6ux-6DL-uWcnDS683jxm-fkdXW_WT4m6-eHp-XtOjGcyZA0ZYkF6pRlpsxqUZQoNUrERqBkNYfaSG7yQphGImPCAGNVJQohtc4NFMjn5OqwN373OaIPamtH18eTKhVlmaXABURVelAZZ7132KjBtTvtJsVA_ZirDuaqaK7am6t4hPgB8lHcv6H7W_0P9Q1fZX4F</recordid><startdate>20211101</startdate><enddate>20211101</enddate><creator>Atmani, El Houssine</creator><creator>Bziz, Ibrahim</creator><creator>Fazouan, Nejma</creator><creator>Aazi, Mohamed</creator><general>Springer Berlin Heidelberg</general><general>Springer Nature B.V</general><scope>AAYXX</scope><scope>CITATION</scope><orcidid>https://orcid.org/0000-0001-5325-5371</orcidid></search><sort><creationdate>20211101</creationdate><title>Comparative study by DFT method of structural, electronic and optical properties of monolayer, bilayer and bulk CdS</title><author>Atmani, El Houssine ; Bziz, Ibrahim ; Fazouan, Nejma ; Aazi, Mohamed</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c319t-f88e7ea214c84d578e9ae9eef5e91d30dc93c675cf9e115c011bb5759aa6c07e3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2021</creationdate><topic>Applied physics</topic><topic>Approximation</topic><topic>Bilayers</topic><topic>Bulk density</topic><topic>Characterization and Evaluation of Materials</topic><topic>Chemical bonds</topic><topic>Comparative studies</topic><topic>Condensed Matter Physics</topic><topic>Density functional theory</topic><topic>Energy gap</topic><topic>Graphene</topic><topic>Lattice parameters</topic><topic>Machines</topic><topic>Manufacturing</topic><topic>Materials science</topic><topic>Mathematical analysis</topic><topic>Monolayers</topic><topic>Nanomaterials</topic><topic>Nanotechnology</topic><topic>Optical and Electronic Materials</topic><topic>Optical properties</topic><topic>Optoelectronics</topic><topic>Physics</topic><topic>Physics and Astronomy</topic><topic>Processes</topic><topic>Quantum confinement</topic><topic>Size reduction</topic><topic>Surfaces and Interfaces</topic><topic>Thin Films</topic><topic>Wurtzite</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Atmani, El Houssine</creatorcontrib><creatorcontrib>Bziz, Ibrahim</creatorcontrib><creatorcontrib>Fazouan, Nejma</creatorcontrib><creatorcontrib>Aazi, Mohamed</creatorcontrib><collection>CrossRef</collection><jtitle>Applied physics. A, Materials science & processing</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Atmani, El Houssine</au><au>Bziz, Ibrahim</au><au>Fazouan, Nejma</au><au>Aazi, Mohamed</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Comparative study by DFT method of structural, electronic and optical properties of monolayer, bilayer and bulk CdS</atitle><jtitle>Applied physics. A, Materials science & processing</jtitle><stitle>Appl. Phys. A</stitle><date>2021-11-01</date><risdate>2021</risdate><volume>127</volume><issue>11</issue><artnum>878</artnum><issn>0947-8396</issn><eissn>1432-0630</eissn><abstract>In this work, we studied structural, electronic and optical properties of binary compound CdS in bulk, bilayer and monolayer forms using density functional theory method with full potential integrated in Wien2k code. In our calculations, we have used the PBEsol approximation for the structural properties and the TB-mBJ approximation for the electronic and the optical properties. The equilibrium lattice constants and the band gap energy obtained with monolayer and bilayer are higher than those of bulk wurtzite, while the bond length between Cd and S atoms is reduced. The bond length contraction is due to the effect of sp2 hybridization in 2D graphene-like structure, which is stronger than the effect of sp3 hybridization in bulk wurtzite. The increase in band gap energy can be explained by quantum confinement effects associated with the size reduction of CdS structure. For optical properties, we found that CdS monolayer and bilayer have low absorption and high transparency than the bulk in visible range, which is also explained by quantum confinement effects. According to these obtained properties, CdS graphene-like can be one of the promising nanomaterials for optoelectronic applications.</abstract><cop>Berlin/Heidelberg</cop><pub>Springer Berlin Heidelberg</pub><doi>10.1007/s00339-021-05009-3</doi><orcidid>https://orcid.org/0000-0001-5325-5371</orcidid></addata></record> |
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| subjects | Applied physics Approximation Bilayers Bulk density Characterization and Evaluation of Materials Chemical bonds Comparative studies Condensed Matter Physics Density functional theory Energy gap Graphene Lattice parameters Machines Manufacturing Materials science Mathematical analysis Monolayers Nanomaterials Nanotechnology Optical and Electronic Materials Optical properties Optoelectronics Physics Physics and Astronomy Processes Quantum confinement Size reduction Surfaces and Interfaces Thin Films Wurtzite |
| title | Comparative study by DFT method of structural, electronic and optical properties of monolayer, bilayer and bulk CdS |
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