Abstract
Sb2Se3 is a nontoxic, environmentally friendly photovoltaic absorber material with both a narrow bandgap and high absorption coefficient. The optical properties of Sb2Se3 crystals are theoretically studied herein using first-principles methods. The crystal structure, electronic structure, dielectric function, and absorption coefficient are calculated. The results show that the quasi-one-dimensional structure of Sb2Se3 has an indirect bandgap with a value of 0.953 eV. The bottom of the conduction band and the top of the valence band are mainly formed by Sb 5p and Se 4p hybridized orbitals. For light incident along the [100], [010], and [001] directions, the real and imaginary parts of the dielectric function exhibit clearly anisotropic characteristics. The absorption coefficient is greater than 105 cm−1.
Similar content being viewed by others
References
Fang, Y., Yu, X.Y., Lou, X.W.D.: Formation of polypyrrole-coated Sb2Se3 microclips with enhanced sodium-storage properties. Angew. Chem. Int. Ed. 57(31), 9859–9863 (2018)
Mavlonov, A., Razykov, T., Raziq, F., Gan, J., Chantana, J., Kawano, Y., Nishimura, T., Wei, H., Zakutayev, A., Minemoto, T., Zu, X., Li, S., Qiao, L.: A review of Sb2Se3 photovoltaic absorber materials and thin-film solar cells. Sol. Energy 201, 227–246 (2020)
Wenzel, F.: The crystal structure of antimony selenide, Sb2Se3. Z. Kristallogr. 171(1–4), 261–268 (2015)
Qiu, W., Zhang, C., Cheng, S., Zheng, Q., Yu, X., Jia, H., Wu, B.: The crystal structure, electronic structure and photoelectric properties of a novel solar cells absorber material Sb2Se3−S. J. Solid State Chem. 271, 339–345 (2019)
Wen, X., He, Y., Chao, C., Liu, X., Tang, J.: Magnetron sputtered ZnO buffer layer for Sb2Se3 thin film solar cells. Sol. Energy Mater. 172, 74–81 (2017)
Chao, C., Bobela, D.C., Ye, Y., Shuaicheng, L.U., Kai, Z., Cong, G.E., Bo, Y., Liang, G., Yang, Z., Beard, M.C.: Characterization of basic physical properties of Sb2Se3 and its relevance for photovoltaics. Front. Optoelectron. 10(1), 18–30 (2017)
Li, Q., Du, P., Yuan, Y., Yao, W., Ma, Z., Guo, B., Lyu, Y., Wang, P., Wang, H., Nie, A., Shahbazian-Yassar, R., Lu, J.: Real-time TEM study of nanopore evolution in battery materials and their suppression for enhanced cycling performance. Nano Lett. 19(5), 3074–3082 (2019)
Li, Y., Sun, Y., Na, G., Saidi, W.A., Zhang, L.: Diverse electronic properties of 2D layered Se-containing materials composed of quasi-1D atomic chains. Phys. Chem. Chem. Phys. 22(4), 2122–2129 (2020)
Li, Z., Liang, X., Li, G., Liu, H., Zhang, H., Guo, J., Chen, J., Shen, K., San, X., Yu, W., Schropp, R.E.I., Mai, Y.: 9.2%-efficient core-shell structured antimony selenide nanorod array solar cells. Nat. Commun. 10(1), 125 (2019)
Patrick, C.E., Giustino, F.: Structural and electronic properties of semiconductor-sensitized solar-cell interfaces. Adv. Mater. Opt. Electron. 21(24), 4663–4667 (2011)
Zhou, Y., Leng, M., Xia, Z., Zhong, J., Song, H., Liu, X., Yang, B., Zhang, J., Chen, J., Zhou, K., Han, J., Cheng, Y., Tang, J.: Solution-processed antimony selenide heterojunction solar cells. Adv. Energy Mater. 4(8), 1301846 (2014)
Zhou, H., Feng, M., Song, K., Liao, B., Wang, Y., Liu, R., Gong, X., Zhang, D., Cao, L., Chen, S.: A highly [001]-textured Sb2Se3 photocathode for efficient photoelectrochemical water reduction. Nanoscale 11(47), 22871–22879 (2019)
Dhar, A., Ahmad, G., Pradhan, D., Roy, J.N.: Performance analysis of c-Si heterojunction solar cell with passivated transition metal oxides carrier-selective contacts. J. Comput. Electron. 19(3), 1–9 (2020)
Filip, M.R., Patrick, C.E., Giustino, F.: GW quasiparticle band structures of stibnite, antimonselite, bismuthinite, and guanajuatite. J. Phys. Rev. B Condens. Matter Mater. Phys. 87, 205125 (2013)
Patrick, C.E., Giustino, F.: Structural and electronic properties of semiconductor-sensitized solar-cell interfaces. Adv. Funct. Mater. 21(24), 4663–4667 (2011)
Zhou, Y., Wang, L., Chen, S., Qin, S., Liu, X., Chen, J., Xue, D.-J., Luo, M., Cao, Y., Cheng, Y., Sargent, E.H., Tang, J.: Thin-film Sb2Se3 photovoltaics with oriented one-dimensional ribbons and benign grain boundaries. Nat. Photonics 9(6), 409–415 (2015)
Caracas, R., Gonze, X.: First-principles study of the electronic properties of A2B3 minerals, with A = Bi, Sb and B = S. Se. Phys. Chem. Miner. 32(4), 295–300 (2005)
Zhou, Y., Feng, W., Qian, X., Yu, L., Han, X., Fan, G., Chen, Y., Zhu, J.: Construction of 2D antimony(III) selenide nanosheets for highly efficient photonic cancer theranostics. ACS Appl. Mater. Interfaces 11(22), 19712–19723 (2019)
Cai, X., Deng, S., Li, L., Hao, L.: A first-principles theoretical study of the electronic and optical properties of twisted bilayer GaN structures. J. Comput. Electron. 19, 910–916 (2020)
Zhao, S., Zheng, G.: Investigation of electronic and optical properties of quaternary vanadate Cu2LiVO4 by density functional calculations. J. Comput. Electron. 18(1), 1–5 (2019)
Liu, D., He, C.: Theoretical study of optical absorption in nonpolar AIGaN/GaN step quantum well structures. J. Comput. Electron. 18(1), 251–259 (2019)
Carey, J.J., Allen, J.P., Scanlon, D.O., Watson, G.W.: The electronic structure of the antimony chalcogenide series: prospects for optoelectronic applications. J. Solid State Chem. 213, 116–125 (2014)
Efthimiopoulos, I., Buchan, C., Wang, Y.: Structural properties of Sb2Se3 under pressure: evidence of an electronic topological transition. Sci. Rep. 6, 24246 (2016)
Rahnamaye Aliabad, H.A., Asadi Rad, F.: Structural, electronic and thermoelectric properties of bulk and monolayer of Sb2Se3 under high pressure: by GGA and mBJ approaches. Phys. B 545, 275–284 (2018)
Koc, H., Mamedov, A.M., Deligoz, E., Ozisik, H.: First principles prediction of the elastic, electronic, and optical properties of Sb2S3 and Sb2Se3 compounds. Solid State Sci. 14(8), 1211–1220 (2012)
Grossberg, M., Volobujeva, O., Penežko, A., Kaupmees, R., Raadik, T., Krustok, J.: Origin of photoluminescence from antimony selenide. J. Alloys Compd. 817, 152716 (2020)
Chen, G., Zhou, J., Zuo, J., Yang, Q.: Organometallically anisotropic growth of ultralong Sb2Se3 nanowires with highly enhanced photothermal response. ACS Appl. Mater. Interfaces 8(4), 2819–2825 (2016)
Song, H., Li, T., Zhang, J., Zhou, Y., Luo, J., Chen, C., Yang, B., Ge, C., Wu, Y., Tang, J.: Highly anisotropic Sb2Se3 nanosheets: gentle exfoliation from the bulk precursors possessing 1D crystal structure. Adv. Mater. 29(29), 1700441 (2017)
Ko, T.Y., Shellaiah, M., Sun, K.W.: Thermal and thermoelectric transport in highly resistive single Sb2Se3 nanowires and nanowire bundles. Sci. Rep. 6, 35086 (2016)
Guan, W., Wang, L., Lei, H., Tu, J., Jiao, S.: Sb2Se3 nanorods with N-doped reduced graphene oxide hybrids as high-capacity positive electrode materials for rechargeable aluminum batteries. Nanoscale 11(35), 16437–16444 (2019)
YangFang, L., JianYou, Z., ChunHong, S., ShanShan, Y., Bing, L.: Theoretical inverstigation of the electronic structures and isotropic optical properties of low-symmetric layered ReS2. Low Temp. Phys. Lett. 41, 191–197 (2019)
Moss, T.S.: Semiconductor Opto-Electronics. Butterworths, London (1973)
Pankove, J.I.: Optical Processes in Semiconductors. Prentice-Hall, New Jersey (1971)
Liu, E., Zhu, B., Luo, J.: The Physics of Semiconductors, 7th edn. Publishing House of Electronics Industry (2008)
Acknowledgements
This work was supported by Guizhou Provincial Science and Technology Foundation through grant no. [2019] 1225, the Doctoral Research Program of Guizhou Normal University, China through grant nos. GZNUD [2018] 13, 14, and 15, and the Key Laboratory of Low Dimensional Condensed Matter Physics of Higher Educational Institution of Guizhou Province through grant no. [2016] 002.
Author information
Authors and Affiliations
Corresponding author
Ethics declarations
Conflict of interest
The authors declare that they have no conflicts of interest.
Additional information
Publisher’s Note
Springer Nature remains neutral with regard to jurisdictional claims in published maps and institutional affiliations.
Rights and permissions
About this article
Cite this article
Peng, X., Liao, Y., Xie, J. et al. Theoretical investigation of the electronic structure and anisotropic optical properties of quasi-1D Sb2Se3 photovoltaic absorber materials. J Comput Electron 20, 317–323 (2021). https://doi.org/10.1007/s10825-020-01595-2
Received:
Accepted:
Published:
Issue Date:
DOI: https://doi.org/10.1007/s10825-020-01595-2