We used the first-principles calculations based on density functional theory to calculate the electronic and optical properties of wurtzite CuInS2 (WZ-CuInS2) in which the copper and indium atoms share the same lattice site. It is found that WZ-CuInS2 is metallic for local aggregative indium and copper atomic configurations, or is a semiconductor for local even-distributed configurations. Metallic configurations have higher lattice energies while semi conductive configurations have lower lattice energies. As the degree of the local aggregation of Cu and In atoms increases, the band gap of the WZ-CuInS2 decreases. The optical properties of WZ-CuInS2 were also calculated and found that the optical band gap also decreases as local aggregation of Cu and In atoms with increases. The metallic configurations have a higher absorption coefficient.
| DOI | 10.11648/j.ajop.20160404.12 |
| Published in | American Journal of Optics and Photonics (Volume 4, Issue 4, August 2016) |
| Page(s) | 32-39 |
| Creative Commons |
This is an Open Access article, distributed under the terms of the Creative Commons Attribution 4.0 International License (http://creativecommons.org/licenses/by/4.0/), which permits unrestricted use, distribution and reproduction in any medium or format, provided the original work is properly cited. |
| Copyright |
Copyright © The Author(s), 2024. Published by Science Publishing Group |
First Principles Calculation, Atomistic Configuration, Electronic Properties, Optical Properties, WZ-CuInS2
| [1] | Y. Tani, K. Sato and H. Katayama-Yoshida, “First-principles materials design of CuInSe2-based high-efficiency photovoltaic solar cells,” Physica B. vol. 407, pp. 3056-3058, August 2012. |
| [2] | A. A. I. Al-Bassam, “Electrodeposition of CuInSe2 thin films and their characteristics,” Physica B. vol. 266, pp. 192-197, May 1999. |
| [3] | M. I. Alonso, K. Wakita, J. Pascual, M. Garriga and N. Yamamoto, “Optical functions and electronic structure of CuInSe2, CuGaSe2, CuInS2, and CuGaS2,” Phys. Rev. B. vol. 63, pp. 075203, July 2000. |
| [4] | Z. Yin, Z. L. Hu, H. H. Ye, F. Teng, C. H. Yang and A. W. Tang, “One-pot controllable synthesis of wurtzite CuInS2 nanoplates,” Appl. Surf. Sci. vol. 307, pp. 489-494, July 2014. |
| [5] | M. Gusain, P. Kumar and R. Nagarajan, “Wurtzite CuInS2: solution based one pot direct synthesis and its doping studies with non-magnetic Ga3+ and magnetic Fe3+ ions,” RSC. Adv. vol. 3, pp. 18836-18871, April 2013. |
| [6] | F. F. Zhou, Q. M. Chen, J. Chen, T. T. Wang, Z. Jia, X. M. Dou and S. L. Zhuang, A method for synthesizing wurtzite CuInS2, Optical. Instruments. vol. 36, pp. 342-345, 2014. |
| [7] | M. E. Norako, M. A. Franzman and R. L. Brutchey, “Growth kinetics of monodisperse Cu− In− S nanocrystals using a dialkyl disulfide sulfur source,” Chem. Mater. vol. 21, pp. 4299-4304, August 2009. |
| [8] | D. Cahen, G. Dagan, Y. Mirovsky, G. Hodes, W. Giriat and M. Lubke, “Ternary Chalcogenide‐Based Photoelectrochemical Cells IV. Further Characterization of the Polysulfide Systems,” J. Electrochem.Soc. vol. 132, pp. 1062-1070, May 1985. |
| [9] | K.T. Kuo, S.Y. Chen, B.M. Cheng and C. C. Lin, “Synthesis and characterization of highly luminescent CuInS2 and CuInS2/ZnS (core/shell) nanocrystals,” Thin Solid Films. vol. 517, pp. 1257-1261, December 2008. |
| [10] | Z. D. Wang, X. L. Mo, J. Li, D. L. Sun and G. R. Chen, “Low-temperature synthesis and characterization of the single chalcopyrite phase CuInS2 compound by vacuum sintering method,” J. Alloys Compd. vol. 487, pp. 1-2, May 2009. |
| [11] | F. Heidemann, L. Gutay, A. Meeder and G. H. Bauer, “Ensemble analyses by Minkowski-operations for spatially resolved structural and optoelectronic features of Cu (In, Ga)(Se2, S2) absorbers,” Thin Solid Films vol. 517, pp. 2427-2430, February 2009. |
| [12] | B. Koo, R. N. Patel and B. A. Korgel, “Wurtzite−Chalcopyrite Polytypism in CuInS2 Nanodisks,” Chem. Mater. vol. 21, pp. 1962-1966, April 2009. |
| [13] | Y. X. Qi, Q. C. Liu, K. B. Tang, Z. H. Liang, Z. B. Ren and X. M. Liu, “Synthesis and characterization of nanostructured wurtzite CuInS2: a new cation disordered polymorph of CuInS2,” J. Phys. Chem. C. vol. 113, pp. 3939-3944, February 2009. |
| [14] | M. Kruszynska, H. Borchert, J. Parisi and J. Kolny-Olesiak, “Synthesis and shape control of CuInS2 nanoparticles,” J. Am. Chem. Soc. vol. 132, pp. 15976-15986, October 2010. |
| [15] | D. Pan, L. An, Z. Sun, W. Hou, Y. Yang, Z. Yang and Y. Lu, “Synthesis of Cu− In− S ternary nanocrystals with tunable structure and composition,” J. Am. Chem. Soc. vol. 130, pp. 5620-5621, April 2008. |
| [16] | J. Heyd, G. E. Scuseria and M. Ernzerhof, “Hybrid functionals based on a screened Coulomb potential,” J. Chem. Phys. vol. 118, pp. 8207, November 2002. |
| [17] | J. Heyd, G. E. Scuseria and M. Ernzerhof, “Erratum: “Hybrid functionals based on a screened Coulomb potential” [J. Chem. Phys.118, 8207 (2003)],” J. Chem. Phys. vol. 124, pp. 219906, April 2006. |
| [18] | J. Paier, R. Asahi, A. Nagoya and G. Kresse, “Cu2ZnSnS4 as a potential photovoltaic material: a hybrid Hartree-Fock density functional theory study,” Phys. Rev. B. vol. 79, pp. 115126, March 2009. |
| [19] | H. Zhao and C. Persson, “Optical properties of Cu(In,Ga)Se2 and Cu2 ZnSn(S,Se)4,” Thin Solid Films. vol. 519, pp. 7508-7512, August 2011. |
| [20] | P Deak, B. Aradi and T. Frauenheim, “Polaronic effects in TiO2 calculated by the HSE06 hybrid functional: Dopant passivation by carrier self-trapping,” Phys. Rev. B. vol. 83, pp. 155207, April 2011. |
| [21] | S. Chen, X. G. Gong, A. Walsh and S. H. Wei, “Crystal and electronic band structure of Cu2ZnSnX4 (X= S and Se) photovoltaic absorbers: first-principles insights,” Appl. Phys. Lett. vol. 94, pp. 041903, January 2009. |
| [22] | J. Vidal, S. Botti, P. Olsson, J. F. Guillemoles and L. Reining, “Strong interplay between structure and electronic properties in CuIn (S, Se)2: a first-principles study,” Phys. Rev. Lett. vol. 104, pp. 056401, February 2010. |
| [23] | F. L. Tang, Z. X. Zhu, H. T. Xue, W. J. Lu, Y. D. Feng, Z. M. Wang and Y. Wang, “Optical properties of Al-doped CuInSe2 from the first principle calculation,” Phys. Rev. B. Vol. 407, pp. 4814-4818, December 2012. |
| [24] | A. Van de Walle, M. Asta and G. Ceder, “The alloy theoretic automated toolkit: A user guide,” Calphad. vol. 26, pp. 539-553, December 2002. |
| [25] | A. Van de Walle and M. Asta, “Self-driven lattice-model Monte Carlo simulations of alloy thermodynamic properties and phase diagrams,” Modell. Simul. Mater. Sci. Eng. vol. 10, pp. 521, July 2002. |
| [26] | A. Van de Walle and G. Ceder, “Automating first-principles phase diagram calculations,” J PHASE EQUILIB vol. 23, pp. 348, September 2001. |
| [27] | G. Kresse and J. Furthmüller, “Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set,” Comp. Mater. Sci. vol. 6, pp. 15-50, July 1996. |
| [28] | G. Kresse and J. Furthmüller, “Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set,” Phys. Rev. B. vol. 54, pp. 11169-11186, October 1996. |
| [29] | J. Yu, X. Lin, J. J. Wang, J. Chen and W. D. Huang, “First-principles study of the relaxation and energy of bcc-Fe, fcc-Fe and AISI-304 stainless steel surfaces,” Appl. Surf. Sci. vol. 255, pp. 9032-9039, August 2009. |
| [30] | L. C. Ma, J. M. Zhang and K. W. Xu, “Magnetic and electronic properties of Fe/Cu multilayered nanowires: a first-principles investigation,” Physica. E. vol. 50, pp. 1-5, May 2013. |
| [31] | G. Kresse and D. Joubert, “From ultrasoft pseudopotentials to the projector augmented-wave method,” Phys. Rev. B. vol. 59, pp. 1758, January 1999. |
| [32] | P. E. Blöchl, O. Jepsen and O. K. Andersen, “Improved tetrahedron method for Brillouin-zone integrations,” Phys. Rev. B. vol. 49, pp.16233, June 1994. |
| [33] | M. Gajdoš, K. Hummer, G. Kresse, J. Furthmüller and F. Bechstedt, “Linear optical properties in the projector-augmented wave methodology,” Phys. Rev. B. vol. 73, pp. 045112, January 2006. |
| [34] | D. Bhattacharyya, S. Chaudhuri and A. K. Pal, “Bandgap and optical transitions in thin films from reflectance measurements,” Vacuum. vol. 43, pp.313-316, April 1992. |
| [35] | H. T. Xue, F. L. Tang, F. Z Zhang, W. J. Lu and Y. D. Feng, “Temperature effects on distribution and inhomogeneous degree of In–Ga atoms in CuIn1− x Gax Se2 alloys,” Mater. Lett. vol. 164, pp. 169-171, February 2016. |
| [36] | H. T. Xue, F. L. Tang, F. Z Zhang, W. J. Lu and Y. D. Feng, “Effect of temperature on the distribution and inhomogeneity degree of Se-S atoms in CuIn(Se1-x Sx)2 alloys,” J. Phys. D:Appl. Phys. vol. 49, pp. 025101, November 2015. |
APA Style
Bo Gao, Fu-Ling Tang, Hong-Tao Xue, Fu-Zhen Zhang, Yu-Wen Cheng. (2016). Configuration Dependent Electronic and Optical Properties of WZ-CuInS2. American Journal of Optics and Photonics, 4(4), 32-39. https://doi.org/10.11648/j.ajop.20160404.12
ACS Style
Bo Gao; Fu-Ling Tang; Hong-Tao Xue; Fu-Zhen Zhang; Yu-Wen Cheng. Configuration Dependent Electronic and Optical Properties of WZ-CuInS2. Am. J. Opt. Photonics 2016, 4(4), 32-39. doi: 10.11648/j.ajop.20160404.12
AMA Style
Bo Gao, Fu-Ling Tang, Hong-Tao Xue, Fu-Zhen Zhang, Yu-Wen Cheng. Configuration Dependent Electronic and Optical Properties of WZ-CuInS2. Am J Opt Photonics. 2016;4(4):32-39. doi: 10.11648/j.ajop.20160404.12
Share This Article
Twitter
Linked In
Facebook
Copy
Download@article{10.11648/j.ajop.20160404.12,
author = {Bo Gao and Fu-Ling Tang and Hong-Tao Xue and Fu-Zhen Zhang and Yu-Wen Cheng},
title = {Configuration Dependent Electronic and Optical Properties of WZ-CuInS2},
journal = {American Journal of Optics and Photonics},
volume = {4},
number = {4},
pages = {32-39},
doi = {10.11648/j.ajop.20160404.12},
url = {https://doi.org/10.11648/j.ajop.20160404.12},
eprint = {https://article.sciencepublishinggroup.com/pdf/10.11648.j.ajop.20160404.12},
abstract = {We used the first-principles calculations based on density functional theory to calculate the electronic and optical properties of wurtzite CuInS2 (WZ-CuInS2) in which the copper and indium atoms share the same lattice site. It is found that WZ-CuInS2 is metallic for local aggregative indium and copper atomic configurations, or is a semiconductor for local even-distributed configurations. Metallic configurations have higher lattice energies while semi conductive configurations have lower lattice energies. As the degree of the local aggregation of Cu and In atoms increases, the band gap of the WZ-CuInS2 decreases. The optical properties of WZ-CuInS2 were also calculated and found that the optical band gap also decreases as local aggregation of Cu and In atoms with increases. The metallic configurations have a higher absorption coefficient.},
year = {2016}
}
TY - JOUR T1 - Configuration Dependent Electronic and Optical Properties of WZ-CuInS2 AU - Bo Gao AU - Fu-Ling Tang AU - Hong-Tao Xue AU - Fu-Zhen Zhang AU - Yu-Wen Cheng Y1 - 2016/11/03 PY - 2016 N1 - https://doi.org/10.11648/j.ajop.20160404.12 DO - 10.11648/j.ajop.20160404.12 T2 - American Journal of Optics and Photonics JF - American Journal of Optics and Photonics JO - American Journal of Optics and Photonics SP - 32 EP - 39 PB - Science Publishing Group SN - 2330-8494 UR - https://doi.org/10.11648/j.ajop.20160404.12 AB - We used the first-principles calculations based on density functional theory to calculate the electronic and optical properties of wurtzite CuInS2 (WZ-CuInS2) in which the copper and indium atoms share the same lattice site. It is found that WZ-CuInS2 is metallic for local aggregative indium and copper atomic configurations, or is a semiconductor for local even-distributed configurations. Metallic configurations have higher lattice energies while semi conductive configurations have lower lattice energies. As the degree of the local aggregation of Cu and In atoms increases, the band gap of the WZ-CuInS2 decreases. The optical properties of WZ-CuInS2 were also calculated and found that the optical band gap also decreases as local aggregation of Cu and In atoms with increases. The metallic configurations have a higher absorption coefficient. VL - 4 IS - 4 ER -
Information
Email: