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General rules of the sub-band gaps in group-IV (Si, Ge, and Sn)-doped I-III-VI2-type chalcopyrite compounds for intermediate band solar cell: A first-principles study
Guangxi Univ, Guangxi Coll & Univ Key Lab Novel Energy Mat & Re, Guangxi Novel Battery Mat Res Ctr Engn Technol,Sc, Guangxi Key Lab Proc Non Ferrous Metall & Feature, Nanning 530004, Peoples R China.;Guilin Univ Elect Technol, Sch Mat Sci & Engn, Guangxi Collaborat Innovat Ctr Struct & Property, Guilin, Peoples R China..ORCID iD: 0000-0001-8651-0471
Guangxi Univ, Guangxi Coll & Univ Key Lab Novel Energy Mat & Re, Guangxi Novel Battery Mat Res Ctr Engn Technol,Sc, Guangxi Key Lab Proc Non Ferrous Metall & Feature, Nanning 530004, Peoples R China..
Guangxi Univ, Guangxi Coll & Univ Key Lab Novel Energy Mat & Re, Guangxi Novel Battery Mat Res Ctr Engn Technol,Sc, Guangxi Key Lab Proc Non Ferrous Metall & Feature, Nanning 530004, Peoples R China.;Guilin Univ Elect Technol, Sch Mat Sci & Engn, Guangxi Collaborat Innovat Ctr Struct & Property, Guilin, Peoples R China..
South China Univ Technol, Dept Phys, Guangzhou 510640, Guangdong, Peoples R China.;South China Univ Technol, Key Lab Adv Energy Storage Mat Guangdong Prov, Guangzhou 510640, Guangdong, Peoples R China..
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2018 (English)In: Materials Science & Engineering: B. Solid-state Materials for Advanced Technology, ISSN 0921-5107, E-ISSN 1873-4944, Vol. 236, p. 147-152Article in journal (Refereed) Published
Abstract [en]

In this work, we have investigated Si, Ge and Sn doped at III-site(Ga or Al) in CuGaSe2, CuAlSe2, AgGaSe2, and AgAlSe2 as the candidates for intermediate band solar cell (IBSC), and demonstrated that the absolute energy levels of the intermediate band from a given group IV dopant in various Se-based chalcopyrite hosts do not show remarkable changes. This is resulted from the fact that the intermediate band originates from the same anti-bonding state of IV-s and Se-p states. The intermediate bands sequence of Ge* < Sn* < Si* from the different dopants in the same chalcopyrite host is explained by a simple model based on the atomic orbital energy and bond interaction. Furthermore, Sn-doped CuAlSe2 with the suitable main-gap and sub-gaps has been selected out as a potential candidate for IBSC, and alloying with isovalent cations to adjust to proper sub-band gaps has been demonstrated in Ge-doped (Ag,Cu)AlSe2 and Ag(Ga,Al)Se-2.( )

Place, publisher, year, edition, pages
ELSEVIER SCIENCE BV , 2018. Vol. 236, p. 147-152
Keywords [en]
Intermediate band solar cell, Chalcopyrite compound, First-principles calculation, Doping
National Category
Condensed Matter Physics
Identifiers
URN: urn:nbn:se:kth:diva-244563DOI: 10.1016/j.mseb.2018.11.006ISI: 000457506500018Scopus ID: 2-s2.0-85057261236OAI: oai:DiVA.org:kth-244563DiVA, id: diva2:1295766
Note

QC 20190312

Available from: 2019-03-12 Created: 2019-03-12 Last updated: 2019-03-12Bibliographically approved

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Chen, RongzhenPersson, Clas

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