Sustainable p-type copper selenide solar material with ultra-large absorption coefficient

Chen, Erica M.; Williams, Logan; Olvera, Alan; Zhang, Cheng; Zhang, Mingfei; Shi, Guo Hai; Heron, John T.; Qi, Liang; Guo, Lifen; Kioupakis, Emmanouil; Poudeu, Pierre F. P.

doi:10.1039/c8sc00873f

Cited by 21 publications

(21 citation statements)

References 53 publications

(46 reference statements)

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“…According to the report, the room temperature structure of Cu 4 TiSe 4 (Table S1) was solved in ac entrosymmetric space group F " 43c (219) with al attice constant, a = 11.2936(2) . [32] Thes tructure contains 72 atoms per cell and has been reported as a(2a) 3 -superstructure of sulvanite (Cu 3 MS 4 ,M= V, Nb,T a).…”

Section: Introductionmentioning

confidence: 99%

Ultralow Lattice Thermal Conductivity at Room Temperature in Cu₄TiSe₄

et al. 2021

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Ultralowthermal conductivity draws great attention in avariety of fields of applications such as thermoelectrics and thermal barrier coatings.H erein, the crystal structure and transport properties of Cu 4 TiSe 4 are reported. Cu 4 TiSe 4 is au nique example of an on-toxic and low-cost material that exhibits al attice ultra-low thermal conductivity of 0.19 Wm À1 K À1 at room temperature.T he main contribution to the unusually low thermal conductivity is connected with the atomic lattice and its dynamics.T his ultralow value of lattice thermal conductivity (k L )c an be attributed to the presence of the localized modes of Cu, which partially hybridizew ith the Se atoms,w hich in turn leads to avoidance of crossing of acoustic phonon modes that reach the zone boundary with ar educed frequency.L ike ap honon glass electron crystal, Cu 4 TiSe 4 could also open ar oute to efficient thermoelectric materials,even, with chalcogenides of relatively high electrical resistivity and al arge band gap,p rovided that their structures offer as ublattice with lightly bound cations.

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Section: Introductionmentioning

confidence: 99%

Ultralow Lattice Thermal Conductivity at Room Temperature in Cu₄TiSe₄

et al. 2021

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“…Prediction of material optical properties based on density functional theory (DFT) has been a revolutionary technique that allows quite effective optical-material searches even without forming materials experimentally [1][2][3][4]. The DFT methods for optical-function calculation have already been established [5][6][7][8][9] and a vast amount of optical spectra deduced from DFT calculations have been reported [1][2][3][4][5][6][7][8][9][10][11][12][13][14][15]. Nevertheless, a critical view point that has been lacking in conventional DFT optical-function calculations is the justification of calculation results.…”

Section: Introductionmentioning

confidence: 99%

Highly accurate prediction of material optical properties based on density functional theory

Nishiwaki

Fujiwara

2020

Computational Materials Science

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Theoretical material investigation based on density functional theory (DFT) has been a breakthrough in the last century. Nevertheless, the optical properties calculated by DFT generally show poor agreement with experimental results particularly when the absorption-coefficient (α) spectra in logarithmic scale are compared. In this study, we have established an alternative DFT approach (PHS method) that calculates highly accurate α spectra, which show remarkable agreement with experimental spectra even in logarithmic scale. In the developed method, the optical function estimated from generalized gradient approximation (GGA) using very high-density k mesh is blue-shifted by incorporating the energy-scale correction by a hybrid functional and the amplitude correction by sum rule. Our simple approach enables high-precision prediction of the experimental α spectra of all solar-cell materials (GaAs, InP, CdTe, CuInSe 2 and Cu 2 ZnGeSe 4 ) investigated here. The developed method is superior to conventional GGA, hybrid functional and GW methods and has clear advantages in accuracy and computational cost.

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“…The PHS method used in this paper was proposed by Nishiwaki et al 43,53,54 The PHS method uses the absorption coefficient calculated by the PBE functional, and then accurately predicts the absorption coefficient through the energy difference (the band gap difference between the PBE functional and HSE functional) while performing the amplitude correction simultaneously based on the sum rule. The accuracy of the absorption coefficient is determined by the number of K points and the use of functionals.…”

Section: Resultsmentioning

confidence: 99%

High throughput screening of promising lead-free inorganic halide double perovskites via first-principles calculations

Ding

Gao

Mao

et al. 2022

Phys. Chem. Chem. Phys.

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Sustainable p-type copper selenide solar material with ultra-large absorption coefficient

Abstract: We report the synthesis of CTSe, a p-type titanium copper selenide semiconductor. Its band gap (1.15 eV) and its ultra-large absorption coefficient (105 cm–1) in the entire visible range make it a promising Earth-abundant solar absorber material.

Cited by 21 publications

References 53 publications

Ultralow Lattice Thermal Conductivity at Room Temperature in Cu₄TiSe₄

Ultralow Lattice Thermal Conductivity at Room Temperature in Cu₄TiSe₄

Highly accurate prediction of material optical properties based on density functional theory

High throughput screening of promising lead-free inorganic halide double perovskites via first-principles calculations

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Sustainable p-type copper selenide solar material with ultra-large absorption coefficient

Abstract: We report the synthesis of CTSe, a p-type titanium copper selenide semiconductor. Its band gap (1.15 eV) and its ultra-large absorption coefficient (105 cm–1) in the entire visible range make it a promising Earth-abundant solar absorber material.

Cited by 21 publications

References 53 publications

Ultralow Lattice Thermal Conductivity at Room Temperature in Cu4TiSe4

Ultralow Lattice Thermal Conductivity at Room Temperature in Cu4TiSe4

Highly accurate prediction of material optical properties based on density functional theory

High throughput screening of promising lead-free inorganic halide double perovskites via first-principles calculations

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Product

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Ultralow Lattice Thermal Conductivity at Room Temperature in Cu₄TiSe₄

Ultralow Lattice Thermal Conductivity at Room Temperature in Cu₄TiSe₄