2015
DOI: 10.1063/1.4935051
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Tuning the carrier concentration to improve the thermoelectric performance of CuInTe2 compound

Abstract: The electronic and transport properties of CuInTe2 chalcopyrite are investigated using density functional calculations combined with Boltzmann theory. The band gap predicted from hybrid functional is 0.92 eV, which agrees well with experimental data and leads to relatively larger Seebeck coefficient compared with those of narrow-gap thermoelectric materials. By fine tuning the carrier concentration, the electrical conductivity and power factor of the system can be significantly optimized. Together with the inh… Show more

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Cited by 17 publications
(11 citation statements)
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“…However, it is of importance to note that the S and m* (Figure 2 c) were sharply reduced in the CuInTe 1.98 M 0.02 samples, fundamentally, it can be ascribed to that the doubly degenerate band Γ 5V [ 16,21 ] of CuInTe 2 tends to split into two non-degenerate bands at Γ point (Figure 2 e,f) in the high doping content samples, which has not been noticed in the CuInTe 2 compounds and may be also the reason for the low Seebeck coeffi cient observed in other high doping content CuInTe 2 samples. [ 21,22 ] Therefore, the Figure S5, Supporting Information) from the κ ; the κ e is calculated by Wiedemann−Franz law κ e = LTσ , where L is the Lorenz number and estimated by the reduced Fermi energy and scattering parameter. [ 24 ] It can be seen that both the κ and κ l of the doped samples are lower than that of the undoped CuInTe 2 at room temperature, while a negligible variation of both the κ and κ l can be readily observed at high temperatures.…”
Section: Anion Substitutionmentioning
confidence: 95%
“…However, it is of importance to note that the S and m* (Figure 2 c) were sharply reduced in the CuInTe 1.98 M 0.02 samples, fundamentally, it can be ascribed to that the doubly degenerate band Γ 5V [ 16,21 ] of CuInTe 2 tends to split into two non-degenerate bands at Γ point (Figure 2 e,f) in the high doping content samples, which has not been noticed in the CuInTe 2 compounds and may be also the reason for the low Seebeck coeffi cient observed in other high doping content CuInTe 2 samples. [ 21,22 ] Therefore, the Figure S5, Supporting Information) from the κ ; the κ e is calculated by Wiedemann−Franz law κ e = LTσ , where L is the Lorenz number and estimated by the reduced Fermi energy and scattering parameter. [ 24 ] It can be seen that both the κ and κ l of the doped samples are lower than that of the undoped CuInTe 2 at room temperature, while a negligible variation of both the κ and κ l can be readily observed at high temperatures.…”
Section: Anion Substitutionmentioning
confidence: 95%
“…Owing to the inherent presence of cation vacancy and unique crystal structures, Cu–In–Te ternary compounds with a chalcopyrite structure (e.g. I 4̅2 d ) have recently attracted much attention in thermoelectrics. Examples include experimentally prepared Cu 0.95 Ag 0.05 InTe 2 (ZT = 1.07 at 823 K), Cu 0.75 Ag 0.2 InTe 2 (ZT = 1.24 at ∼850 K), In 2 O 3 –CuInTe 2 and ZnX-CuInTe 2 . Since the cation vacancy engineering in these compounds can be used to tune the density of carrier ( n ) (or mobility μ), , similar to those observed in many Cu–Ga–Te compounds, the TE performance can get vastly improved.…”
Section: Introductionmentioning
confidence: 99%
“…For instance, Wei et al predicted s = 3.85 × 10 4 S m −1 at 300 K and n = 2.69 × 10 19 cm −3 which is approximately a 100% error with respect to experimental values. 50 AgInTe 2 presents slightly lower s values than CuInTe 2 as ptype semiconductor but around one order of magnitude higher as n-type semiconductor (Fig. 3a).…”
Section: Resultsmentioning
confidence: 93%