First-principles calculations of nitrogen-doped antimony triselenide: A prospective material for solar cells and infrared optoelectronic devices

Abstract

This study is focused on calculation of the electronic structure and optical properties of non-metal doped Sb2Se3 using the first-principles method. One and two N atoms are introduced to Sb and Se sites in a Sb₂Se₃ crystal. When one and two N atoms are introduced into the Sb₂Se₃ lattice at Sb sites, the electronic structure shows that the doping significantly modifies the bandgap of Sb₂Se₃ from 1.11 eV to 0.787 and 0.685 eV, respectively. When N atoms are introduced to Se sites, the material shows a metallic behavior. The static dielectric constants ε1(0) for Sb₁₆Se₂₄, Sb₁₅N₁Se₂₄, Sb₁₄N₂Se₂₄, Sb₁₆Se₂₃N₁, and Sb₁₆Se₂₂N₂ are 14.84, 15.54, 15.02, 18.9, and 39.29, respectively. The calculated values of the refractive index n(0) for Sb₁₆Se₂₄, Sb₁₅N₁Se₂₄, Sb₁₄N₂Se₂₄, Sb₁₆Se₂₃N₁, and Sb₁₆Se₂₂N₂ are 3.83, 3.92, 3.86, 4.33, and 6.21, respectively. The optical absorbance and optical conductivity curves of the crystal for N-doping at Sb sites show a significant redshift towards the short-wave infrared spectral region as compared to N-doping at Se sites. The modulation of the static refractive index and static dielectric constant is mainly dependent on the doping level. The optical properties and bandgap narrowing effect suggest that the N-doped Sb₂Se₃is a promising new semiconductor and can be a replacement for GaSb due to its very similar bandgap and low cost.

Keywords

Sb₂Se₃ / infrared / optical properties / solar cells / optoelectronic devices

References

[1] L. Etgar, Semiconductor nanocrystals as light harvesters in solar cells, Materials 6(2), 445 (2013)

[2] D. Choi, Y. Jang, J. Lee, G. H. Jeong, D. Whang, S. W. Hwang, K. S. Cho, and S. W. Kim, Diameter-controlled and surface-modified Sb₂Se₃ nanowires and their photodetector performance, Sci. Rep. 4, 6714, (2014)

[3] E. El-Sayad, A. Moustafa, and S. Marzouk, Effect of heat treatment on the structural and optical properties of amorphous Sb₂Se₃ and Sb₂Se₂S thin films, Physica B 404(8–11), 1119 (2009)

[4] H. Koc, A. M. Mamedov, E. Deligoz, and H. Ozisik, First principles prediction of the elastic, electronic, and optical properties of Sb₂S₃ and Sb₂Se₃ compounds, Solid State Sci. 14(8), 1211 (2012)

[5] O. Madelung, Semiconductors: Group IV Elements and III-V Compounds, Springer Science & Business Media, 2012

[6] I. H. Kim, (Bi, Sb)₂(Te, Se)₃-based thin film thermoelectric generators, Mater. Lett. 43(5), 221 (2000)

[7] J. Ma, Y. Wang, Y. Wang, Q. Chen, J. Lian, and W. Zheng, Controlled synthesis of one-dimensional Sb₂Se₃ nanostructures and their electrochemical properties, J. Phys. Chem. C 113(31), 13588 (2009)

[8] Y. Zhou, L. Wang, S. Chen, S. Qin, X. Liu, J. Chen, D. J. Xue, M. Luo, Y. Cao, Y. Cheng, E. H. Sargent, and J. Tang, Thin-film Sb₂Se₃ photovoltaics with oriented one-dimensional ribbons and benign grain boundaries, Nat. Photonics 9(6), 409 (2015)

[9] J. Black, E. Conwell, L. Seigle, and C. Spencer, Electrical and optical properties of some M₂^v−B N ₃^VI−B semiconductors, J. Phys. Chem. Solids 2(3), 240 (1957)

[10] P. Arun, A. Vedeshwar, and N. Mehra, Laser-induced crystallization in amorphous films of (C= S, Se, Te), potential optical storage media, J. Phys. D 32(3), 183 (1999)

[11] K. Rajpure, C. Lokhande, and C. Bhosale, Effect of the substrate temperature on the properties of spray deposited Sb–Se thin films from non-aqueous medium, Thin Solid Films 311(1–2), 114 (1997)

[12] N. Platakis and H. Gatos, Threshold and memory switching in crystalline chalcogenide materials, Phys. Status Solidi (a) 13(1), K1 (1972)

[13] P. M. Fourspring, D. M. DePoy, J. E. Jr Rahmlow, Lazo-Wasem, and E. J. Gratrix, Optical coatings for thermophotovoltaic spectral control, Appl. Opt. 45(7), 1356 (2006)

[14] X. Liu, J. Chen, M. Luo, M. Leng, Z. Xia, Y. Zhou, S. Qin, D. J. Xue, L. Lv, H. Huang, D. Niu, and J. Tang, Thermal evaporation and characterization of Sb2Se3 thin film for substrate Sb₂Se₃/CdS solar cells, ACS Appl. Mater. Interfaces 6(13), 10687 (2014)

[15] B. Zhou and J. J. Zhu, Microwave-assisted synthesis of Sb₂Se₃ submicron rods, compared with those of Bi₂Te₃ and Sb₂Te₃, Nanotechnology 20(8), 085604 (2009)

[16] M. R. Filip, C. E. Patrick, and F. Giustino, GW quasiparticle band structures of stibnite, antimonselite, bismuthinite, and guanajuatite, Phys. Rev. B 87(20), 205125 (2013)

[17] C. E. Patrick and F. Giustino, Structural and electronic properties of semiconductor-sensitized solar-cell interfaces,Adv. Funct. Mater. 21(24), 4663 (2011)

[18] R. Vadapoo, S. Krishnan, H. Yilmaz, and C. Marin, Electronic structure of antimony selenide (Sb₂Se₃) from GW calculations, Phys. Status Solidi B Basic Res. 248(3), 700 (2011)

[19] W. Procarione and C. Wood, The optical properties of Sb₂Se₃-Sb₂Te₃, Phys. Status Solidi B 42(2), 871 (1970)

[20] F. Kosek, J. Tulka, and L. Štourač, Optical, photoelectric and electric properties of single-crystalline Sb₂Se₃, Czechoslovak J. Phys. B 28(3), 325 (1978)

[21] L. Gilbert, B. Van Pelt, and C. Wood, The thermal activation energy of crystalline Sb₂Se₃, J. Phys. Chem. Solids 35(12), 1629 (1974)

[22] S. Messina, M. Nair, and P. Nair, Solar cells with Sb₂S₃ absorber films, Thin Solid Films 517(7), 2503 (2009)

[23] Z. S. Chu’Er Chng, M. Pumera, and A. Bonanni, Doped and undoped graphene platforms: The influence of structural properties on the detection of polyphenols, Sci. Rep. 6, 20673, (2016)

[24] K. Chandrasekharan and A. Kunjomana, Growth and microindentation analysis of pure and doped Sb₂Se₃ crystals, Turkish J. Phys. 33(4), 209 (2009)

[25] J. Choi, H. W. Lee, B. S. Kim, H. Park, S. Choi, S. Hong, and S. Cho, Magnetic and transport properties of Mn-doped Bi₂Se₃ and Sb₂Se₃, J. Magn. Magn. Mater. 304(1), e164 (2006)

[26] S. Gautam, A. Thakur, S. Tripathi, and N. Goyal, Effect of silver doping on the electrical properties of a-Sb₂Se₃, J. Non-Cryst. Solids 353(13–15), 1315 (2007)

[27] J. Li, B. Wang, F. Liu, J. Yang, J. Li, J. Liu, M. Jia, Y. Lai, and Y. Liu, Preparation and characterization of Bidoped antimony selenide thin films by electrodeposition, Electrochim. Acta 56(24), 8597 (2011)

[28] D. E. Reisner and T. Pradeep, Aquananotechnology: Global Prospects, CRC Press, 2014

[29] T. Duan, C. Liao, T. Chen, N. Yu, Y. Liu, H. Yin, Z. J. Xiong, and M. Q. Zhu, Single crystalline nitrogendoped InP nanowires for low-voltage field-effect transistors and photodetectors on rigid silicon and flexible mica substrates, Nano Energy 15, 293 (2015)

[30] P. Jadaun, H. P. Nair, V. Lordi, S. R. Bank, and S. K. Banerjee, Electronic and optical properties of GaSb:N from first principles, arXiv: 1308.0363 (2013)

[31] Y. Mi, S. Wang, J. Chai, J. Pan, C. Huan, Y. Feng, and C. Ong, Effect of nitrogen doping on optical properties and electronic structures of SrTiO₃ films, App. Phys. Lett. 89(23), (2006)

[32] S. Qin, W. Lei, D. Liu, and Y. Chen, In-situ and tunable nitrogen-doping of MoS₂ nanosheets, Sci. Rep. 4, 7582, (2014)

[33] H. Wang, T. Maiyalagan, and X. Wang, Review on recent progress in nitrogen-doped graphene: Synthesis, characterization, and its potential applications, ACS Catal. 2(5), 781 (2012)

[34] X. Li, et al., Multifunctional single-phase photocatalysts: Extended near infrared photoactivity and reliable magnetic recyclability, Sci. Rep. 5, 15511, (2015)

[35] http://www.crystallography.net/cod/9007437.html

[36] N. Tideswell, F. Kruse, and J. McCullough, The crystal structure of antimony selenide, Sb₂Se₃, Acta Crystallogr. 10(2), 99 (1957)

[37] S. J. Clark, M. D. Segall, C. J. Pickard, P. J. Hasnip, M. I. Probert, K. Refson, and M. C. Payne, First principles methods using CASTEP, Z. Kristallogr. Cryst. Mater. 220(5/6), 567 (2005)

[38] J. P. Perdew, K. Burke, and M. Ernzerhof, Generalized gradient approximation made simple, Phys. Rev. Lett. 77(18), 3865 (1996)

[39] N. Kuganathan, Antimony selenide crystals encapsulated within single walled carbon nanotubes-A DFT study, J. Chem. 6(S1), S147 (2009)

[40] W. Li, X. Y. Wei, J. X. Zhu, C. Ting, and Y. Chen, Pressure-induced topological quantum phase transition in Sb₂Se₃, Phys. Rev. B 89(3), 035101 (2014)

[41] W. Liu, X. Peng, C. Tang, L. Sun, K. Zhang, and J. Zhong, Anisotropic interactions and strain-induced topological phase transition in Sb₂Se₃ and Bi₂Se₃, Phys. Rev. B 84(24), 245105 (2011)

[42] R. Vadapoo, S. Krishnan, H. Yilmaz, and C. Marin, Self-standing nanoribbons of antimony selenide and antimony sulfide with well-defined size and band gap, Nanotechnology 22(17), 175705 (2011)

[43] Q. Zhang, Z. Zhang, Z. Zhu, U. Schwingenschlögl, and Y. Cui, Exotic topological insulator states and topological phase transitions in Sb₂Se₃–Bi₂Se₃ heterostructures, ACS Nano 6(3), 2345 (2012)

[44] L. Hedin and B. I. Lundqvist, Explicit local exchangecorrelation potentials, J. Phys. C 4(14), 2064 (1971)

[45] B. Hammer, L. B. Hansen, and J. K. NΦrskov, Improved adsorption energetics within density-functional theory using revised Perdew–Burke–Ernzerhof functionals, Phys. Rev. B 59(11), 7413 (1999)

[46] J. P. Perdew, J. Chevary, S. Vosko, K. A. Jackson, M. R. Pederson, D. Singh, and C. Fiolhais, Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation, Phys. Rev. B 46(11), 6671 (1992)

[47] J. P. Perdew, A. Ruzsinszky, G. I. Csonka, O. A. Vydrov, G. E. Scuseria, L. A. Constantin, X. Zhou, and K. Burke, Restoring the density-gradient expansion for exchange in solids and surfaces, Phys. Rev. Lett. 100(13), 136406 (2008)

[48] V. L. Deringer, R. P. Stoffel, M. Wuttig, and R. Dronskowski, Vibrational properties and bonding nature of Sb₂Se₃ and their implications for chalcogenide materials, Chem. Sci. 6(9), 5255 (2015)

[49] C. Chen, D. C. Bobela, Y. Yang, S. Lu, K. Zeng, C. Ge, B. Yang, L. Gao, Y. Zhao, M. C. Beard, and J. Tang, Characterization of basic physical properties of Sb₂Se₃ and its relevance for photovoltaics, Front. Optoelectron. 10(1), 18 (2017)

[50] C. Chen, W. Li, Y. Zhou, C. Chen, M. Luo, X. Liu, K. Zeng, B. Yang, C. Zhang, J. Han, and J. Tang, Optical properties of amorphous and polycrystalline Sb₂Se₃ thin films prepared by thermal evaporation, Appl. Phys. Lett. 107(4), 043905 (2015)

[51] G. Y. Chen, B. Dneg, G. B. Cai, T. K. Zhang, W. F. Dong, W. X. Zhang, and A. W. Xu, The fractal splitting growth of Sb₂S₃ and Sb₂Se₃ hierarchical nanostructures, J. Phys. Chem. C 112(3), 672 (2008)

[52] P. J. Hasnip, K. Refson, M. I. Probert, J. R. Yates, S. J. Clark, and C. J. Pickard, Density functional theory in the solid state, Phil. Trans. R. Soc. A 372 (2011), 20130270 (2014)

[53] S. Xuechu, Semiconductor Spectra and Optical Properties, 2nd Ed., Beijing: Science Press, 1992

[54] Z. H. Levine and D. C. Allan, Linear optical response in silicon and germanium including self-energy effects, Phys. Rev. Lett. 63(16), 1719 (1989)

[55] K. C. Krogman, T. Druffel, and M. K. Sunkara, Antireflective optical coatings incorporating nanoparticles, Nanotechnology 16(7), S338 (2005)

[56] J. Liu and M. Ueda, High refractive index polymers: Fundamental research and practical applications, J. Mater. Chem. 19(47), 8907 (2009)

[57] M. Ma, F. W. Mont, D. J. Poxson, J. Cho, E. F. Schubert, R. E. Welser, and A. K. Sood, Enhancement of photovoltaic cell response due to high-refractive-index encapsulants, J. Appl. Phys. 108(4), 043102 (2010)

[58] F. W. Mont, J. K. Kim, M. F. Schubert, E. F. Schubert, and R. W. Siegel, High-refractiveindex TiO2-nanoparticle-loaded encapsulants for lightemitting diodes, J. Appl. Phys. 103(8), 083120 (2008)

[59] B. Ung, A. Dupuis, K. Stoeffler, C. Dubois, and M. Skorobogatiy, High-refractive-index composite materials for terahertz waveguides: Trade-off between index contrast and absorption loss, JOSA B 28(4), 917 (2011)

[60] H. Maghraoui-Meherzi, T. B. Nasr, N. Kamoun, and M. Dachraoui, Structural, morphology and optical properties of chemically deposited Sb₂S₃ thin films, Physica B 405(15), 3101 (2010)

[61] K. Aly, A. Abousehly, M. Osman, and A. Othman, Structure, optical and electrical properties of Ge₃₀Sb₁₀Se₆₀ thin films, Physica B 403(10–11), 1848 (2008)

[62] D. Harea, M. Iovu, O. Iaseniuc, E. Colomeico, A. Meshalkin, and M. Iovu, Modification of the optical constants in amorphous Sb₂Se₃:Sn thin films under the illumination and heat treatment, J. Optoelectron. Adv. Mater. 11(12), 2039 (2009)

[63] C. Zhang, Y. Jia, Y. Jing, Y. Yao, J. Ma, and J. Sun, DFT study on electronic structure and optical properties of N-doped, S-doped, and N/S co-doped SrTiO₃, Physica B 407(24), 4649 (2012)

[64] A. SAEED, Ag3SbS3 and Sb2Se3 crystal as potential absorbers for photovoltaic application: DFT study mohammed lawal, ahmad radzi mat isah and muhammad, Proceeding of 2nd International Science Postgraduate Conference 2014 (ISPC2014)© Faculty of Science, Universiti Teknologi Malaysia

RIGHTS & PERMISSIONS

2018 Higher Education Press and Springer-Verlag GmbH Germany, part of Springer Nature