The effects of copper-vacancy on the electrical, optical and thermoelectric properties of CuInTe2 have been investigated by the first-principles calculations and semi-classical Boltzmann theory. The estimated results ...The effects of copper-vacancy on the electrical, optical and thermoelectric properties of CuInTe2 have been investigated by the first-principles calculations and semi-classical Boltzmann theory. The estimated results of copper vacancy formation energies for Cu1-xn Te2(x = 0,1/16, 1/8 and 1/4) showed it is more difficult to prepare the sample with higher copper vacancy concentration. From the calculated energy band structures with MBJ-GGA, it can be seen that they are p-type semiconductors and the energy gap values increase with the vacancy concentration increasing. The wavelength is smaller than 460 nm, and the high copper vacancy concentration(x =1/4) is helpful to the values of absorption coefficient, while above 460 nm, the lower copper vacancy concentration(x = 1/16) is able to enhance the absorption coefficient. The lower copper vacancy concentration(x = 1/16) is more favorable to improve the power factor in low or middle temperature. However, the high copper vacancy concentration(x = 1/4) is better in high temperature. These results give hints for the design of CuInTe2 as the good photovoltaic and thermoelectric materials.展开更多
CuIn1-xMnxTe2 samples have been synthesized by a melt-annealing method. The x-ray powder diffraction（XRD）analysis shows that the CuIn1-xMnxTe2 samples crystallize in the chalcopyrite phase. Mn doping can effectively...CuIn1-xMnxTe2 samples have been synthesized by a melt-annealing method. The x-ray powder diffraction（XRD）analysis shows that the CuIn1-xMnxTe2 samples crystallize in the chalcopyrite phase. Mn doping can effectively optimize the electrical properties and accordingly improve the power factor. The room temperature electrical conductivity of doped CuInTe2 increases by several orders of magnitude due to substituting In with Mn. In addition, a large reduction in thermal conductivity is achieved through the enhanced phonon scattering via Mn-related point defects and precipitates. Therefore,an enhanced average ZT value up to 0.34 is achieved for sample CuIn0.925Mn0.075Te2, which is 41% higher than that of the pristine CuInTe2.展开更多
基金supported by the National Natural Science Foundation of China(No.11747044)the Educational Commission of Hubei Province(No.B2018169)the Natural Science Foundation of Hubei Province(No.2017CFB526)
文摘The effects of copper-vacancy on the electrical, optical and thermoelectric properties of CuInTe2 have been investigated by the first-principles calculations and semi-classical Boltzmann theory. The estimated results of copper vacancy formation energies for Cu1-xn Te2(x = 0,1/16, 1/8 and 1/4) showed it is more difficult to prepare the sample with higher copper vacancy concentration. From the calculated energy band structures with MBJ-GGA, it can be seen that they are p-type semiconductors and the energy gap values increase with the vacancy concentration increasing. The wavelength is smaller than 460 nm, and the high copper vacancy concentration(x =1/4) is helpful to the values of absorption coefficient, while above 460 nm, the lower copper vacancy concentration(x = 1/16) is able to enhance the absorption coefficient. The lower copper vacancy concentration(x = 1/16) is more favorable to improve the power factor in low or middle temperature. However, the high copper vacancy concentration(x = 1/4) is better in high temperature. These results give hints for the design of CuInTe2 as the good photovoltaic and thermoelectric materials.
基金Project supported by the National Natural Science Foundation of China(Nos.51632005 and 51371194)National Basic Research Program of China(Grant No.2013CB632500)
文摘CuIn1-xMnxTe2 samples have been synthesized by a melt-annealing method. The x-ray powder diffraction（XRD）analysis shows that the CuIn1-xMnxTe2 samples crystallize in the chalcopyrite phase. Mn doping can effectively optimize the electrical properties and accordingly improve the power factor. The room temperature electrical conductivity of doped CuInTe2 increases by several orders of magnitude due to substituting In with Mn. In addition, a large reduction in thermal conductivity is achieved through the enhanced phonon scattering via Mn-related point defects and precipitates. Therefore,an enhanced average ZT value up to 0.34 is achieved for sample CuIn0.925Mn0.075Te2, which is 41% higher than that of the pristine CuInTe2.
