Vacancies in CuInSe<sub>2</sub>: new insights from hybrid-functional calculations

Oikkonen, L. E.; Ganchenkova, Mariya G.; Seitsonen, Ari P.; Nieminen, Risto M.

doi:10.1088/0953-8984/23/42/422202

Cited by 32 publications

(42 citation statements)

References 33 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…This expectation is supported by the remarkably low formation energy computed for V Cu in several prior theoretical works, including ours. 16,24,31,32 According to our results, copper vacancies prefer to diffuse in the copper sublattice of the chalcopyrite structure with a migration barrier of 1.09 eV. The corresponding mechanism is illustrated in Figure 1(a).…”

Section: A Copper Mass Transportmentioning

confidence: 53%

“…The exchange-correlation potential has been modelled with the range-separated hybrid functional HSE06, 23 which has shown considerable improvement over (semi)local functionals in the description of the atomic and electronic properties of CIS. 16,17,24 The portion of Hartree-Fock exchange, a, has been set to the value of 0.25 derived from theory. 25 The formation energies E f for each mass-mediating agent have been computed following the procedure outlined in our previous work, 24 including finite-size scaling.…”

Section: B Computational Detailsmentioning

confidence: 99%

“…16,17,24 The portion of Hartree-Fock exchange, a, has been set to the value of 0.25 derived from theory. 25 The formation energies E f for each mass-mediating agent have been computed following the procedure outlined in our previous work, 24 including finite-size scaling. 26,27 Each defect has been considered in its relevant charge state.…”

Section: B Computational Detailsmentioning

confidence: 99%

“…26,27 Each defect has been considered in its relevant charge state. 24,28 The formation energies are sensitive to the stoichiometry of the material and, in the case of charged defects, also to the Fermi level position l e .…”

Section: B Computational Detailsmentioning

confidence: 99%

“…The formation energies as well as their error bars have been derived using finite-size scaling as described in our previous work. 24 The error bars also apply to the formation energies under Curich conditions. …”

Section: A Copper Mass Transportmentioning

confidence: 99%

See 4 more Smart Citations

Mass transport in CuInSe2 from first principles

Oikkonen

Ganchenkova

Seitsonen

et al. 2013

Journal of Applied Physics

View full text Add to dashboard Cite

The wide scatter in experimental results has not allowed drawing solid conclusions on selfdiffusion in the chalcopyrite CuInSe2 (CIS). In this work, the defect-assisted mass transport mechanisms operating in CIS are clarified using first-principles calculations. We present how the stoichiometry of the material and temperature affect the dominant diffusion mechanisms. The most mobile species in CIS is shown to be copper, whose migration proceeds either via copper vacancies or interstitials. Both of these mass-mediating agents exist in the material abundantly and face rather low migration barriers (1.09 and 0.20 eV, respectively). Depending on chemical conditions, selenium mass transport relies either solely on selenium dumbbells, which diffuse with a barrier of 0.24 eV, or also on selenium vacancies whose diffusion is hindered by a migration barrier of 2.19 eV. Surprisingly, indium plays no role in long-range mass transport in CIS; instead, indium vacancies and interstitials participate in mechanisms that promote the formation of antisites on the cation sublattice. Our results help to understand how compositional inhomogeneities arise in CIS. The wide scatter in experimental results has not allowed drawing solid conclusions on self-diffusion in the chalcopyrite CuInSe 2 (CIS). In this work, the defect-assisted mass transport mechanisms operating in CIS are clarified using first-principles calculations. We present how the stoichiometry of the material and temperature affect the dominant diffusion mechanisms. The most mobile species in CIS is shown to be copper, whose migration proceeds either via copper vacancies or interstitials. Both of these mass-mediating agents exist in the material abundantly and face rather low migration barriers (1.09 and 0.20 eV, respectively). Depending on chemical conditions, selenium mass transport relies either solely on selenium dumbbells, which diffuse with a barrier of 0.24 eV, or also on selenium vacancies whose diffusion is hindered by a migration barrier of 2.19 eV. Surprisingly, indium plays no role in long-range mass transport in CIS; instead, indium vacancies and interstitials participate in mechanisms that promote the formation of antisites on the cation sublattice. Our results help to understand how compositional inhomogeneities arise in CIS. V C 2013 American Institute of Physics. [http://dx

show abstract

Section: A Copper Mass Transportmentioning

confidence: 53%

Section: B Computational Detailsmentioning

confidence: 99%

Section: B Computational Detailsmentioning

confidence: 99%

Section: B Computational Detailsmentioning

confidence: 99%

Section: A Copper Mass Transportmentioning

confidence: 99%

See 3 more Smart Citations

Mass transport in CuInSe2 from first principles

Oikkonen

Ganchenkova

Seitsonen

et al. 2013

Journal of Applied Physics

View full text Add to dashboard Cite

show abstract

Thermodynamic Aspects of the Synthesis of Thin‐Film Materials for Solar Cells

Scragg¹,

et al. 2012

View full text Add to dashboard Cite

A simple and useful thermodynamic approach to the prediction of reactions taking place during thermal treatment of layers of multinary semiconductor compounds on different substrates has been developed. The method, which uses the extensive information for the possible binary compounds to assess the stability of multinary phases, is illustrated with the examples of Cu(In,Ga)Se(2) and Cu(2)ZnSnSe(4) as well as other less-studied ternary and quaternary semiconductors that have the potential for use as absorbers in photovoltaic devices.

show abstract

Colloidal Gradated Alloyed (Cu)ZnInS/ZnS Core/Shell Nanocrystals with Tunable Optical Properties for Live Cell Optical Imaging

et al. 2018

View full text Add to dashboard Cite

In this work, Cd-free, oleophilic (Cu)ZnInS(core)ÀZnS(shell) core/shell quantum dots (QDs) with varying Cu content in the core and shell thickness were synthesized by heating-up method (core) followed by hot-injection route (shell). Effect of Cu ion doping (in core) and shell growth on the structural and optical properties of (Cu)ZnInSÀZnS core/shell QDs is reported. Incorporation of Cu ions causes the crystalline phase transformation of zinc blende ZnInS ternary alloy to wurtzite CuÀZnÀInÀS quaternary alloy. The (Cu)ZnInS alloyed core QDs are encapsulated with a wider bandgap ZnS shell with gradient interface. The photoluminescence of (Cu)ZnInS core QDs exhibits wide tunable multicolor emissions from green (535 nm) to deep red (683 nm) with large Stokes shift. After the growth of ZnS layer, the PL peak position and absorption edge undergo a hypsochromic shift with enhanced photoluminescence quantum yield up to 47.31%, which is due to the partial cation exchange of Cu + and In 3 + with Zn 2 + , yielding a graded core/shell structure with smooth potential interface. The radiative excited state lifetime is lengthened from 22.91 ns to 291.11 ns. The mercaptoundecanoic acid (MUA) functionalized QDs have been successfully used for in vitro fluorescence cellular imaging of HEK-293 and HeLa cells. These QDs are cell permeable and suitable for visible light induced multicolor fluorescence-based cellular imaging.[a] J.

show abstract

Vacancies in CuInSe₂: new insights from hybrid-functional calculations

Cited by 32 publications

References 33 publications

Mass transport in CuInSe2 from first principles

Mass transport in CuInSe2 from first principles

Thermodynamic Aspects of the Synthesis of Thin‐Film Materials for Solar Cells

Colloidal Gradated Alloyed (Cu)ZnInS/ZnS Core/Shell Nanocrystals with Tunable Optical Properties for Live Cell Optical Imaging

Contact Info

Product

Resources

About

Vacancies in CuInSe2: new insights from hybrid-functional calculations

Cited by 32 publications

References 33 publications

Mass transport in CuInSe2 from first principles

Mass transport in CuInSe2 from first principles

Thermodynamic Aspects of the Synthesis of Thin‐Film Materials for Solar Cells

Colloidal Gradated Alloyed (Cu)ZnInS/ZnS Core/Shell Nanocrystals with Tunable Optical Properties for Live Cell Optical Imaging

Contact Info

Product

Resources

About

Vacancies in CuInSe₂: new insights from hybrid-functional calculations