Electronic band structure of<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">CuInSe</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:mrow><mml:mo>:</mml:mo></mml:math>Bulk and (112) surface

Rodríguez, J. Arbey; Quiroga, Luis; Camacho, A.; Baquero, R.

doi:10.1103/physrevb.59.1555

Cited by 16 publications

(11 citation statements)

References 15 publications

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“…Ahuja et al 9 reported the optical properties of CuGaS 2 using the local density approximation (LDA) within the full-potential linear muffin-tin orbital (LMTO) method. Rodriguez et al 10 used the SlaterKoster formalism to set a tight-binding Hamiltonian for Cu-based chalcopyrites including CuInSe 2 . Alonso et al 11 determined the optical functions and the electronic structure of CuInSe 2 , CuGaSe 2 , CuInS 2 , and CuGaS 2 by the SE method.…”

Section: Introductionmentioning

confidence: 99%

Electronic and Optical Modeling of Solar Cell Compounds CuGaSe2 and CuInSe2

Soni¹,

Dashora

Gupta

et al. 2011

Journal of Elec Materi

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We present dielectric-function-related optical properties such as absorption coefficient, refractive index, and reflectivity of the semiconducting chalcopyrites CuGaSe 2 and CuInSe 2 . The optical properties were calculated in the framework of density functional theory (DFT) using linear combination of atomic orbitals (LCAO) and full-potential linearized augmented plane wave (FP-LAPW) methods. The calculated spectral dependence of complex dielectric functions is interpreted in terms of interband transitions within energy bands of both chalcopyrites; for example, the lowest energy peak in the e 2 ðxÞ spectra for CuGaSe 2 corresponds to interband transitions from Ga/Se-4p fi Ga-4s while that for CuInSe 2 emerges as due to transition between Se-4p fi In-5s bands. The calculated dielectric constant, e 1 ð0Þ, for CuInSe 2 is higher than that of CuGaSe 2 . The electronic structure of both compounds is reasonably interpreted by the LCAO (DFT) method. The optical properties computed using the FP-LAPW model (with scissor correction) are close to the spectroscopic ellipsometry data available in the literature.

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Section: Introductionmentioning

confidence: 99%

Electronic and Optical Modeling of Solar Cell Compounds CuGaSe2 and CuInSe2

Soni¹,

Dashora

Gupta

et al. 2011

Journal of Elec Materi

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“…How would the greater propensity for defect formation affect the polar vs. nonpolar surface stability? It turns out that while there are calculations on bulk defects 14 in chalcopyrites, as well as a calculation on defect-free ideal chalcopyrite surface, 15 no calculations are available on surface defects in chalcopyrite semiconductors. We performed such pseudopotential LDA calculations, finding that the polar surface of CuInSe 2 is considerably more stable than the nonpolar surface, thus reversing the commonly accepted order of stability in binary semiconductors.…”

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confidence: 99%

Defect-induced nonpolar-to-polar transition at the surface of chalcopyrite semiconductors

2001

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In zinc-blende semiconductors, the nonpolar ͑110͒ surface is more stable than all polar surfaces because the formation of the latter requires the creation of charge-neutralizing but energetically costly surface reconstruction. Our first-principles calculations on CuInSe 2 reveal this in the double-zinc-blende ͑chalcopyrite͒ structure, the defect-induced reconstructions make the ͑112͒-cation plus (1 1 2)-anion polar facets lower in energy than the nonpolar ͑110͒ plane, despite the resulting increased surface area. We show that this spontaneous facetting results from the remarkable stability of surface defects ͑Cu vacancy, Cu-on-In antisite͒ in chalcopyrites, and explains the hitherto puzzling formation of polar microfacets when one attempts to grow epitaxialloy a nonpolar chalcopyrite surface.

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“…El hamiltoniano se construye bajo el modelo TB de Slater and Koster [10], con la modificación de Blom et al [11] y de Rodríguez [12,13], en el cual se usa la base de funciones deBloch:…”

Section: Método Tight-bindingunclassified

“…Nuestros resultados indican que tanto en el caso ideal como con distorsiones, el CuIn 1−x Ga x Se 2 es un semiconductor directo en Γ, para todas las concentraciones. Este resultado concuerda con el de Rodríguez, para x = 0,0 y x = 1,0, [12,13] En ambos casos, el borde inferior de la BC sube, aumentando el valor del gap. La forma de la parte superior de la BV y de la inferior de la BC, cerca del punto Γ, es parabólica, y para cada concentración no varía de un caso a otro, indicando que la masa efectiva de los portadores de carga no cambia.…”

Section: Estructura De Bandas De Energíaunclassified

Efecto de la concentración de Ga sobre las propiedades electrónicas del CuIn1−XGaXSe2

2016

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Se reportan cálculos de propiedades electrónicas del compuesto CuIn1−xGaxSe2 (x = 0,0, 0,2, 0,4, 0,6, 0,8, 1,0), usando el método Tight-Binding (TB) y Virtual Crystal Approximation (VCA). Se considera el caso ideal y con las distorsiones tetragonal (η) y aniónica (μ). En ambos casos, el CuIn1−xGaxSe2 es un semiconductor directo en Γ, para todas las concentraciones. Se encontró que el Crystal Field Splitting (CFS) en el punto Γ depende principalmente de la distorsión tetragonal. El CFS es positivo para x &lt, 0,32 y negativo para x &gt, 0,32. Este comportamiento se debe a que cuando aumenta x, la celda unitaria se contrae, acercando el pseudoátomo (In,Ga) al átomo de Se.

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Electronic band structure ofCuInSe2:Bulk and (112) surface

Cited by 16 publications

References 15 publications

Electronic and Optical Modeling of Solar Cell Compounds CuGaSe2 and CuInSe2

Electronic and Optical Modeling of Solar Cell Compounds CuGaSe2 and CuInSe2

Defect-induced nonpolar-to-polar transition at the surface of chalcopyrite semiconductors

Efecto de la concentración de Ga sobre las propiedades electrónicas del CuIn1−XGaXSe2

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