Lattice distortion around impurity atoms as dopants in CdTe
We have measured the lattice distortion around As (acceptor), Se (isovalent), and Br (donor) in CdTe with fluorescence detected X-ray absorption spectroscopy (XAFS). The experimental challenge lies in the compromise between a concentration high enough for X-ray absorption and low enough to avoid com...
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Veröffentlicht in: | Thin solid films 2005-06, Vol.480 (Complete), p.279-282 |
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creator | Mahnke, H.-E. Haas, H. Holub-Krappe, E. Koteski, V. Novakovic, N. Fochuk, P. Panchuk, O. |
description | We have measured the lattice distortion around As (acceptor), Se (isovalent), and Br (donor) in CdTe with fluorescence detected X-ray absorption spectroscopy (XAFS). The experimental challenge lies in the compromise between a concentration high enough for X-ray absorption and low enough to avoid compensation and clustering. We could experimentally verify the lattice relaxation with a bond length reduction of 8% around the As atom as inferred indirectly from ab initio calculations of the electric field gradient in comparison with the measured value in a Perturbed Angular Correlation (PAC) experiment as recently reported. Our calculations of relaxation were performed with the WIEN97 package using the linearised augmented plane wave (LAPW) method and the FHI96md pseudopotential (PP) program. Using a super-cell approach for As on the Te site in CdTe, we find good convergence with increasing cell size so that the result can be taken as representative for the low doping limit. The extension to the neighbouring isovalent element Se again yields perfect agreement between experiment and model calculation with a sizeable lattice mismatch. In the case of Br, we find a sizeable increase of the bond length which may be taken as evidence for the high tendency of Br to form a Br A-center (Br plus metal vacancy) in CdTe. |
doi_str_mv | 10.1016/j.tsf.2004.11.059 |
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The experimental challenge lies in the compromise between a concentration high enough for X-ray absorption and low enough to avoid compensation and clustering. We could experimentally verify the lattice relaxation with a bond length reduction of 8% around the As atom as inferred indirectly from ab initio calculations of the electric field gradient in comparison with the measured value in a Perturbed Angular Correlation (PAC) experiment as recently reported. Our calculations of relaxation were performed with the WIEN97 package using the linearised augmented plane wave (LAPW) method and the FHI96md pseudopotential (PP) program. Using a super-cell approach for As on the Te site in CdTe, we find good convergence with increasing cell size so that the result can be taken as representative for the low doping limit. The extension to the neighbouring isovalent element Se again yields perfect agreement between experiment and model calculation with a sizeable lattice mismatch. In the case of Br, we find a sizeable increase of the bond length which may be taken as evidence for the high tendency of Br to form a Br A-center (Br plus metal vacancy) in CdTe.</description><identifier>ISSN: 0040-6090</identifier><identifier>EISSN: 1879-2731</identifier><identifier>DOI: 10.1016/j.tsf.2004.11.059</identifier><language>eng</language><publisher>Elsevier B.V</publisher><subject>Calculations with density functional theories with linearised augmented plane wave and pseudopotential methods ; Dopants in CdTe ; Fluorescence detected X-ray absorption ; Lattice relaxation</subject><ispartof>Thin solid films, 2005-06, Vol.480 (Complete), p.279-282</ispartof><rights>2004 Elsevier B.V.</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c328t-fc3282c9ab037875821643de85017378c066545bdbb32db9823c8ae1c14c70b73</citedby><cites>FETCH-LOGICAL-c328t-fc3282c9ab037875821643de85017378c066545bdbb32db9823c8ae1c14c70b73</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktohtml>$$Uhttps://dx.doi.org/10.1016/j.tsf.2004.11.059$$EHTML$$P50$$Gelsevier$$H</linktohtml><link.rule.ids>314,780,784,3548,27923,27924,45994</link.rule.ids></links><search><creatorcontrib>Mahnke, H.-E.</creatorcontrib><creatorcontrib>Haas, H.</creatorcontrib><creatorcontrib>Holub-Krappe, E.</creatorcontrib><creatorcontrib>Koteski, V.</creatorcontrib><creatorcontrib>Novakovic, N.</creatorcontrib><creatorcontrib>Fochuk, P.</creatorcontrib><creatorcontrib>Panchuk, O.</creatorcontrib><title>Lattice distortion around impurity atoms as dopants in CdTe</title><title>Thin solid films</title><description>We have measured the lattice distortion around As (acceptor), Se (isovalent), and Br (donor) in CdTe with fluorescence detected X-ray absorption spectroscopy (XAFS). The experimental challenge lies in the compromise between a concentration high enough for X-ray absorption and low enough to avoid compensation and clustering. We could experimentally verify the lattice relaxation with a bond length reduction of 8% around the As atom as inferred indirectly from ab initio calculations of the electric field gradient in comparison with the measured value in a Perturbed Angular Correlation (PAC) experiment as recently reported. Our calculations of relaxation were performed with the WIEN97 package using the linearised augmented plane wave (LAPW) method and the FHI96md pseudopotential (PP) program. Using a super-cell approach for As on the Te site in CdTe, we find good convergence with increasing cell size so that the result can be taken as representative for the low doping limit. The extension to the neighbouring isovalent element Se again yields perfect agreement between experiment and model calculation with a sizeable lattice mismatch. In the case of Br, we find a sizeable increase of the bond length which may be taken as evidence for the high tendency of Br to form a Br A-center (Br plus metal vacancy) in CdTe.</description><subject>Calculations with density functional theories with linearised augmented plane wave and pseudopotential methods</subject><subject>Dopants in CdTe</subject><subject>Fluorescence detected X-ray absorption</subject><subject>Lattice relaxation</subject><issn>0040-6090</issn><issn>1879-2731</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2005</creationdate><recordtype>article</recordtype><recordid>eNp9kE1LxDAQhoMouK7-AG85eWudSdomZU-y-AULXtZzSJMUsmybmqSC_94u69nTCzPvMzAPIfcIJQI2j4cyp75kAFWJWELdXpAVStEWTHC8JKtlAUUDLVyTm5QOAICM8RXZ7HTO3jhqfcohZh9GqmOYR0v9MM3R5x-qcxgS1YnaMOkxJ-pHurV7d0uuen1M7u4v1-Tz5Xm_fSt2H6_v26ddYTiTuehPwUyrO-BCiloybCpunawBxTIx0DR1VXe26zizXSsZN1I7NFgZAZ3ga_JwvjvF8DW7lNXgk3HHox5dmJNisq5QNnIp4rloYkgpul5N0Q86_igEddKkDmrRpE6aFKJaNC3M5sy45YNv76JKxrvROOujM1nZ4P-hfwFcfG8b</recordid><startdate>20050601</startdate><enddate>20050601</enddate><creator>Mahnke, H.-E.</creator><creator>Haas, H.</creator><creator>Holub-Krappe, E.</creator><creator>Koteski, V.</creator><creator>Novakovic, N.</creator><creator>Fochuk, P.</creator><creator>Panchuk, O.</creator><general>Elsevier B.V</general><scope>AAYXX</scope><scope>CITATION</scope><scope>7U5</scope><scope>8BQ</scope><scope>8FD</scope><scope>JG9</scope><scope>L7M</scope></search><sort><creationdate>20050601</creationdate><title>Lattice distortion around impurity atoms as dopants in CdTe</title><author>Mahnke, H.-E. ; Haas, H. ; Holub-Krappe, E. ; Koteski, V. ; Novakovic, N. ; Fochuk, P. ; Panchuk, O.</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c328t-fc3282c9ab037875821643de85017378c066545bdbb32db9823c8ae1c14c70b73</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2005</creationdate><topic>Calculations with density functional theories with linearised augmented plane wave and pseudopotential methods</topic><topic>Dopants in CdTe</topic><topic>Fluorescence detected X-ray absorption</topic><topic>Lattice relaxation</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Mahnke, H.-E.</creatorcontrib><creatorcontrib>Haas, H.</creatorcontrib><creatorcontrib>Holub-Krappe, E.</creatorcontrib><creatorcontrib>Koteski, V.</creatorcontrib><creatorcontrib>Novakovic, N.</creatorcontrib><creatorcontrib>Fochuk, P.</creatorcontrib><creatorcontrib>Panchuk, O.</creatorcontrib><collection>CrossRef</collection><collection>Solid State and Superconductivity Abstracts</collection><collection>METADEX</collection><collection>Technology Research Database</collection><collection>Materials Research Database</collection><collection>Advanced Technologies Database with Aerospace</collection><jtitle>Thin solid films</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Mahnke, H.-E.</au><au>Haas, H.</au><au>Holub-Krappe, E.</au><au>Koteski, V.</au><au>Novakovic, N.</au><au>Fochuk, P.</au><au>Panchuk, O.</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Lattice distortion around impurity atoms as dopants in CdTe</atitle><jtitle>Thin solid films</jtitle><date>2005-06-01</date><risdate>2005</risdate><volume>480</volume><issue>Complete</issue><spage>279</spage><epage>282</epage><pages>279-282</pages><issn>0040-6090</issn><eissn>1879-2731</eissn><abstract>We have measured the lattice distortion around As (acceptor), Se (isovalent), and Br (donor) in CdTe with fluorescence detected X-ray absorption spectroscopy (XAFS). The experimental challenge lies in the compromise between a concentration high enough for X-ray absorption and low enough to avoid compensation and clustering. We could experimentally verify the lattice relaxation with a bond length reduction of 8% around the As atom as inferred indirectly from ab initio calculations of the electric field gradient in comparison with the measured value in a Perturbed Angular Correlation (PAC) experiment as recently reported. Our calculations of relaxation were performed with the WIEN97 package using the linearised augmented plane wave (LAPW) method and the FHI96md pseudopotential (PP) program. Using a super-cell approach for As on the Te site in CdTe, we find good convergence with increasing cell size so that the result can be taken as representative for the low doping limit. The extension to the neighbouring isovalent element Se again yields perfect agreement between experiment and model calculation with a sizeable lattice mismatch. In the case of Br, we find a sizeable increase of the bond length which may be taken as evidence for the high tendency of Br to form a Br A-center (Br plus metal vacancy) in CdTe.</abstract><pub>Elsevier B.V</pub><doi>10.1016/j.tsf.2004.11.059</doi><tpages>4</tpages></addata></record> |
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subjects | Calculations with density functional theories with linearised augmented plane wave and pseudopotential methods Dopants in CdTe Fluorescence detected X-ray absorption Lattice relaxation |
title | Lattice distortion around impurity atoms as dopants in CdTe |
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