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Lavrentiev, A. A.; Gabrel′yan, B. V.; Dubeiko, V. A.; Nikiforov, I. Ya.

doi:10.1023/a:1016021832411

Cited by 7 publications

(2 citation statements)

References 11 publications

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“…͑ii͒ The level repulsion between the anion p and the noble metal d states plays an important role in understanding the band gap reduction of the chalcopyrites relative to their binary analogs, consistent with previous understanding. [15][16][17][18] However, we also find that the wave function localization of the CBM states at the group III Ga site, 19 and the displacement of the anion away from the ideal zinc-blende site, 20 are important in explaining the band gap anomalies in this system. ͑iii͒ The valence band offsets between the common-anion pairs CuGaX 2 / AgGaX 2 are large and negative ͑i.e., CuGaX 2 has higher VBM than AgGaX 2 ͒, opposite to their II-VI analogs where CdX has higher VBM than ZnX.…”

Section: Introductionmentioning

confidence: 68%

Band-structure anomalies of the chalcopyrite semiconductorsCuGaX2versusAgGaX2(
Chen
¹
,
Gong
²
,
Wei
³

2007
Phys. Rev. B
139
13
73
0
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We have performed systematic first-principles calculations for the structural and electronic properties of chalcopyrite semiconductors AgGaS 2 , AgGaSe 2 , CuGaS 2 , CuGaSe 2 , and their alloys. We show that, in contrast to conventional semiconductors, the band structures of these compounds exhibit several anomalous behaviors: ͑i͒ The band gaps of AgGaX 2 are larger than the corresponding CuGaX 2 ͑X = S and Se͒ compounds, despite the lattice constants of AgGaX 2 being much larger than for CuGaX 2. ͑ii͒ The valence band offsets between common-anion pairs CuGaX 2 / AgGaX 2 are large and negative ͑i.e., CuGaX 2 has higher valence band maximum than AgGaX 2 ͒, opposite to their II-VI analogs. ͑iii͒ The valence band offsets between M I GaS 2 / M I GaSe 2 ͑M I = Cu, Ag͒ are significantly smaller than their II-VI analogs. ͑iv͒ The band gap bowing parameters for the common-anion alloys are larger than the common-cation alloys, following the same trend as the valence band offsets. Moreover, we find that the wave function localization of the conduction band minimum states at the group III site plays an important role on the band gap reduction of the chalcopyrites relative to their binary analogs. The origin of the band structure anomalies observed in this system is explained in terms of the atomic sizes and chemical potentials and the increased structural and chemical freedom of these ternary compounds.

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Section: Introductionmentioning

confidence: 68%

Band-structure anomalies of the chalcopyrite semiconductorsCuGaX2versusAgGaX2(
Chen
¹
,
Gong
²
,
Wei
³

2007
Phys. Rev. B
139
13
73
0
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“…Copper chalcogenides have a complex electronic structure due to the interaction of hybridized s-and p-states of chalcogen forming a valence band with 3d states of copper [7,8], which greatly complicates the interpretation of temperature dependences of kinetic parameters having a nonmonotonic character.…”

Section: Discussionmentioning

confidence: 99%

Thermal properties of Cu2S binary copper sulfides

Kubenova,

Kuterbekov,

Balapanov

et al. 2024

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Copper chalcogenides have a complex electronic structure due to the interaction of hybridized s- and p-states of chalcogen forming a valence band with 3d states of copper, which greatly complicates the interpretation of temperature dependences of kinetic parameters having a nonmonotonic character. Cu2S copper sulfide is an effective thermoelectric material, so it is interesting to study its kinetic parameters of solid solutions that it forms with alkali metals. The nonstoichiometry of chalcogenides can be easily controlled electrochemically, therefore, the task of selecting the optimal composition according to the cationic sublattice is quite feasible. The paper presents experimental studies of the properties of Cu2S binary copper sulfide. Copper chalcogenides have a complex electronic structure due to the interaction of hybridized s- and p-states of chalcogen forming a valence band with 3d states of copper, which greatly complicates the interpretation of temperature dependences of kinetic parameters having a nonmonotonic character. For the Cu2S sample, rather low values of the electron thermal EMF coefficient of the sample from 0.05 mV/K to 0.25 mV/K were found, which are more typical for metals than for semiconductors. The thermal conductivity of the Cu2S sample is quite low, it rises to 0.3 W/m*K at a phase transition of about 380 K and does not fall below 0.2 W/m*K. Thus, the nonstoichiometry of chalcogenides can be easily controlled electrochemically, therefore, the task of selecting the optimal composition according to the cationic sublattice is quite feasible. In addition, to improve the thermoelectric properties of Cu2S, it can be achieved by alloying alkali metals into a binary copper sulfide matrix.

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Role of the Crystal Lattice Constants and Band Structures in the Optoelectronic Spectra of CdGa₂S₄ by DFT Approaches

Aliabad

Vaezi

Basirat

et al. 2017

Zeitschrift anorg allge chemie

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The electronical and optical properties of CdGa 2 S 4 under high pressures were studied using the full potential linearized augmented plane wave (FP-LAPW) method within the GGA and mBJ exchange correlation potentials from 0.0 to 16.92 GPa. The obtained results show that the lattice constants, bandgap values, and optoelectronic properties are sensitive to applied external pressures. The mBJ results indicate that the bandgap increases and the static dielectric con-* Dr. H. A. Rahnamaye Aliabad 839 stants decrease with increasing the pressure. The two none zero dielectric tensor components show considerable anisotropy between the perpendicular and parallel components. The maximum absorption for x direction in all pressures takes place in vacuum UV region. Also, the plasma frequency shifts to the higher energies with increasing the pressure for application in optical devices. The calculated results by mBJ are in close agreement with the experimental values.

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Cited by 7 publications

References 11 publications

Band-structure anomalies of the chalcopyrite semiconductorsCuGaX2versusAgGaX2(
Chen
¹
,
Gong
²
,
Wei
³

2007
Phys. Rev. B
139
13
73
0
View full text Add to dashboard Cite

Band-structure anomalies of the chalcopyrite semiconductorsCuGaX2versusAgGaX2(
Chen
¹
,
Gong
²
,
Wei
³

2007
Phys. Rev. B
139
13
73
0
View full text Add to dashboard Cite

Thermal properties of Cu2S binary copper sulfides

Role of the Crystal Lattice Constants and Band Structures in the Optoelectronic Spectra of CdGa₂S₄ by DFT Approaches

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Untitled

Cited by 7 publications

References 11 publications

Band-structure anomalies of the chalcopyrite semiconductorsCuGaX2versusAgGaX2(Chen1, Gong2, Wei3 2007Phys. Rev. B13913730View full textAdd to dashboardCite

Band-structure anomalies of the chalcopyrite semiconductorsCuGaX2versusAgGaX2(Chen1, Gong2, Wei3 2007Phys. Rev. B13913730View full textAdd to dashboardCite

Thermal properties of Cu2S binary copper sulfides

Role of the Crystal Lattice Constants and Band Structures in the Optoelectronic Spectra of CdGa2S4 by DFT Approaches

Contact Info

Product

Resources

About

Band-structure anomalies of the chalcopyrite semiconductorsCuGaX2versusAgGaX2(
Chen
¹
,
Gong
²
,
Wei
³

2007
Phys. Rev. B
139
13
73
0
View full text Add to dashboard Cite

Band-structure anomalies of the chalcopyrite semiconductorsCuGaX2versusAgGaX2(
Chen
¹
,
Gong
²
,
Wei
³

2007
Phys. Rev. B
139
13
73
0
View full text Add to dashboard Cite

Role of the Crystal Lattice Constants and Band Structures in the Optoelectronic Spectra of CdGa₂S₄ by DFT Approaches