Ab initio calculation of intrinsic point defects in CuInSe2

Domain, Christophe; Laribi, Sana; Taunier, S.; Guillemoles, Jean‐François

doi:10.1016/s0022-3697(03)00208-7

Cited by 52 publications

(36 citation statements)

References 21 publications

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“…If the atomic arrangement in the unit cell is relaxed using LDA or GGA functionals the anion displacement u is systematically underestimated by 5-10%, in agreement with previous results [96,100,101]. Moreover, always within LDA/GGA, the KS bottom conduction band overlaps the KS top valence band, yielding negative band gaps [102].…”

Section: Cu-based Thin-film Absorberssupporting

confidence: 87%

Energy Generation: Solar Energy

Botti

Vidal

2013

Computational Approaches to Energy Materials

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Section: Cu-based Thin-film Absorberssupporting

confidence: 87%

Energy Generation: Solar Energy

Botti

Vidal

2013

Computational Approaches to Energy Materials

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“…Actually, a Mulliken population analysis using a first principles plane wave pseudopotential calculation (CASTEP code) indicated that chemical bonding in CIS, especially the CuSe bonding, has strong covalent character. 26), 27) In the vicinity of the GB, the atomic relaxation for Cu and In vacancies are basically the same as that in the bulk interior. That is, the relaxation for V Cu 0 and V In 0 are approximately ¹4 to ¹5% and ¹8 to ¹10%, respectively.…”

Section: Resultsmentioning

confidence: 87%

Defect formation energetics at the grain boundary in CuInSe<sub>2</sub> using first-principles calculations

Yamaguchi

Mizoguchi

2014

J. Ceram. Soc. Japan

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We investigated defect formation energetics at the grain boundary (GB) in CuInSe 2 (CIS) using first-principles calculations. We focused on the (112) ) were investigated in the bulk and GB. We found that CIS shows characteristic atomic relaxation after vacancy formation, and V Cu 0 is the most energetically favorable defect in both the bulk and the GB. Furthermore, we found that (112)[1 10] ∑3 twin GB does not promote the formation of the Cu vacancy under all conditions, whereas it relatively promotes the formation of the Se vacancy under metal-rich conditions.

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“…As the samples in which dislocation loops were observed were slightly selenium rich it is also quite possible that the selenium vacancy population was suppressed by this excessa similar argument works for copper but not for indium due to the composition of the samples studied. However, the indium vacancy population could have been suppressed by a copper excess as the Cu In antisite defect has been calculated to have a relatively low creation energy of between 1.11 and 1.54 eV [120,[126][127][128][129] (although there is one out-lying value of 1.90 eV…”

Section: Discussionmentioning

confidence: 99%

“…However, the indium vacancy population could have been suppressed by a copper excess as the Cu In antisite defect has been calculated to have a relatively low creation energy of between 1.11 and 1.54 eV [120,[126][127][128][129] (although there is one out-lying value of 1.90 eV [130]). …”

Section: Discussionmentioning

confidence: 99%

Copper indium diselenide: crystallography and radiation-induced dislocation loops

Hinks

Donnelly

2011

Philosophical Magazine

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Copper indium diselenide (CIS) is a prime candidate for the absorber layer in solar cells for use in extraterrestrial environments due to its good photovoltaic efficiency and ability to resist radiation damage. Whilst CIS-based devices have been tested extensively in the laboratory using electron and proton irradiation, there is still little understanding of the underlying mechanisms which give rise to its radiation hardness. In order to gain better insight into the response of CIS to displacing radiation, transmission electron microscope samples have been irradiated in situ with 400 keV Xe ions at the Intermediate Voltage Electron Microscope facility at Argonne National Laboratory, USA. At room temperature, dislocation loops were observed to form and to grow with increasing fluence. These loops have been investigated using g.b techniques and inside/outside contrast analysis. They were found to reside on {112} planes and to be interstitial in nature. The Burgers vector has been calculated to be b = 1/6 <221>. The compositional content of these interstitial loops was found to be indistinguishable from the surrounding matrix within the sensitivity of the techniques used. To facilitate this work, experimental electron-diffraction zone-axis pattern maps were produced and these are also presented along with analysis of the [100] zone-axis pattern.Keywords: radiation damage; defect analysis; dislocation structures; crystallography; semiconductors; TEM; electron diffraction; ion irradiation; copper indium diselenide; CuInSe 2 ; CIS. IntroductionCopper indium diselenide (CIS) is a chalcopyrite semiconductor with space group ̅ .Along with its derivatives (Cu(In,Ga)Se 2 ), CIS is a prime candidate for the absorber layers in photovoltaic devices for use in extraterrestrial environments due to its good photovoltaic efficiency and its ability to withstand radiation damage. Investigations into radiation damage in these materials have largely concentrated on electron and proton irradiation of thin films and solar cells -particularly to explore the effects on photovoltaic properties . Extraterrestrial testing of CIGS-based devices has also been conducted [29,[36][37][38][39][40][41][42][43] and work using ion irradiation either to explore lattice damage and/or doping has been performed on single crystals and thin films [7,17,21,32,. In particular, work by Mullan et al. using oxygen and neon ions has looked at both electrical and structural effects including transmission electron microscopy (TEM) of ion irradiated samples [17,21,45,46,49,50].In non-irradiated CIS, structural defects have been reported in thin films (stacking faults and microtwins on {112} planes [65][66][67][68], dislocations and dislocation loops [66-70]) and in Bridgman-grown single crystals (dislocations on {110} planes [65]). Ion irradiation has been found to induce microtwins, stacking faults, dislocations, dislocation loops and amorphisation [17,45,46,71].In order to gain an understanding of the atomistic mechanisms which give rise to the radiation hard...

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Ab initio calculation of intrinsic point defects in CuInSe2

Cited by 52 publications

References 21 publications

Energy Generation: Solar Energy

Energy Generation: Solar Energy

Defect formation energetics at the grain boundary in CuInSe<sub>2</sub> using first-principles calculations

Copper indium diselenide: crystallography and radiation-induced dislocation loops

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