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First principles calculation of the electronic-optical properties of Cu2MgSn(SxSe1−x)4

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Based on the density functional theory with hybrid functional approach, we calculated the structural, electronic, and the optical properties of Cu2MgSn(S1-xSex)4 (CMTSSe), an potential photovoltaic material for thin film solar cells. The calculation reveals a phase transition from kesterite to stannite structure when Zn atoms are substituted by Mg atoms. In particular, the S-to-Se ratio can determine the energy splitting between the electronic states at the top of the valence band. The band gaps of CMTSSe can be tuned in the ranges of 1.01-1.58 eV. Calculated optical properties and tunable band gaps make them beneficial for achieving band-gap-graded solar cells.

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  1. [1]

    Min X, Shi J J, Guo B L, Yu Q, Zhang P P, Tian Q W, Li D M, Luo Y H, Wu H J, Meng Q B and Wu S X, Chin. Phys. B 27, 016402 (2018).

  2. [2]

    Repins I, Beall C, Vora N, DeHart C, Kuciauskas D, Dippo P, To B, Mann J, Hsu W C, Goodrich A and Noufi R, Sol. Energ. Mater. Sol. C 101, 154 (2012).

  3. [3]

    Wang W, Winkler M T, Gunawan O, Gokmen T, Todorov T K, Zhu Y and Mitzi D B, Adv. Energy Mater. 4, 1301465 (2013).

  4. [4]

    Gokmen T, Gunawan O, Todorov T K and Mitzi D B, Appl. Phys. Lett. 103, 103506 (2013).

  5. [5]

    Ozel F, Kus M,Yar A, Arkan E, Can M and Aljabour A, J. Mater. Sci. 50, 777 (2015).

  6. [6]

    Wei M, Du Q, Wang R, Jiang G, Liu W and Zhu C, Chem. Lett. 43, 1149 (2014).

  7. [7]

    Bekki B, Amara K and Keurti M E, Chin. Phys. B 26, 294 (2017).

  8. [8]

    Zhong G, Tse K, Zhang Y, Li X, Huang L, Yang C, Zhu J, Zeng Z, Zhang Z and Xiao X, Thin Solid Film 603, 224 (2016).

  9. [9]

    Kresse G and Furthmueller J, Comput. Mater. Sci. 6, 15 (1996).

  10. [10]

    Kresse G and Joubert D, Phys. Rev. B 59, 1758 (1999).

  11. [11]

    Heyd J, Scuseria G E and Ernzerhof M, J. Chem. Phys. 118, 8207 (2003).

  12. [12]

    Perdew J P, Burke K and Ernzerhof M, Phys. Rev. Lett. 77, 3865 (1997).

  13. [13]

    Xiao W, Wang J N, Zhao X S, Wang J W, Huang G J, Cheng L, Jiang L J and Wang L G, Sol. Energy 116, 125 (2015).

  14. [14]

    Chen S, Gong X G, Walsh A and Wei S H, Phys. Rev. B 79, 165211 (2009).

  15. [15]

    Khare A, Himmetoglu B, Cococcioni M and Aydil E S, J. Appl. Phys. 111, 123704 (2012).

  16. [16]

    Vegard L, Zeitschrift Fur Physik A Hadrons and Nuclei 5, 17 (1921).

  17. [17]

    Harb M, Sautet P, Nurlaela E, Raybaud P, Cavallo and Domen K, Basset J M and Takanae K, Phys. Chem. Chem. Phys. 6, 20548 (2014).

  18. [18]

    Harb M, J. Phys. Chem. C 119, 4565 (2015).

  19. [19]

    Gajdoš M, Hummer K, Kresse G, Furthmüller J and Bechstedt F, Phys. Rev. B 73, 45112 (2006).

  20. [20]

    Ambrosch-Draxl C and Sofo J O, Comput. Phys. Commun. 175, 1 (2006).

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Correspondence to Li-xin Zhang 张立新.

Additional information

This work has been supported by the National Natural Science Foundation of China (No.61705077), and the Science and Technology Project of the 13th Five-year Plan of Jilin Provincial Department of Education (Nos.JJKH20180591KJ and JJKH20180583KJ).

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Sun, D., Ding, Y., Kong, L. et al. First principles calculation of the electronic-optical properties of Cu2MgSn(SxSe1−x)4. Optoelectron. Lett. 16, 29–33 (2020). https://doi.org/10.1007/s11801-020-9042-0

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