First principles calculation of optical absorption and polarization properties of In doped <i>h</i>-LuFeO<sub>3</sub>

Zhang Xiao-Ya; Song Jia-Xun; Wang Xin-Hao; Wang Jin-Bin; Zhong Xiang-Li

doi:10.7498/aps.70.20201287

Abstract

The h-LuFeO₃ is a kind of narrow band gap hexagonal ferrite material, with a good application prospect in the field of ferroelectric photovoltaic. However, the low polarization intensity of h-LuFeO₃ makes the recombination rate of photogenerated electrons and holes large, which is not conducive to the improvement of the efficiency of h-LuFeO₃-based ferroelectric photovoltaic cells. In order to improve the ferroelectricity and optical absorption properties of h-LuFeO₃, the first principles method is used to calculate the doping formation energy values of In atom at different positions of h-LuFeO₃, and the most stable doping position is determined. The comparisons of band gap, optical absorption performance and polarization intensity among h-Lu_1-_xIn_xFeO₃ (x = 0, 0.167, 0.333, 0.667) are made. With the increase of In doping, the cells of h-Lu_1–_xIn_xFeO₃ stretch along the c-axis. The ratio of the lattice constant c/a increases from 1.94 at x = 0 to 2.04 at x = 0.667 when all the positions of In replace P1 position. Using the qualitative calculation of Berne effective charge, the results show that the ferroelectric polarization intensity of h-LuFeO₃, h-Lu_0.833In_0.167FeO₃, h-Lu_0.667In_0.333FeO₃ and h-Lu_0.333In_0.667FeO₃ along the c-axis are 3.93, 5.91, 7.92, and 11.02 μC·cm^–2, respectively. Therefore, with the increase of the number of In atoms replacing Lu atoms, the lattice constant c/a ratio of h-Lu_1–_xIn_xFeO₃ increases, which can improve the ferroelectric polarization strength of the material. By analyzing the density of states of h-LuFeO₃ and h-Lu_0.333In_0.667FeO₃, we can see that In doping enhances the Fe-O orbital hybridization in h-Lu_0.333In_0.667FeO₃, and makes the optical absorption coefficient of h-Lu_0.333In_0.667FeO₃ in the solar light range larger. In summary, In doped h-LuFeO₃ is an effective method to improve its polarization intensity and optical absorption coefficient, which is of great significance for improving the performance of ferroelectric photovoltaic.

Keywords:

Authors and contacts

School of Materials Science and Engineering, Xiangtan University, Xiangtan 411105, China

Corresponding author: Zhong Xiang-Li, xlzhong@xtu.edu.cn

Funds: Project supported by the National Natural Science Foundation of China (Grant Nos. 51872251, 11875229) and the Opening Project of Science and Technology on Reliability Physics and Application Technology of Electronic Component Laboratory, China (Grant No. ZHD201803)

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References

[1]	Ji Y, Gao T, Wang Z L, Yang Y 2019 Nano Energy 64 103909 Google Scholar
[2]	Teh Y S, Bhattacharya K 2019 J. Appl. Phys. 125 064103 Google Scholar
[3]	Pal S, Swain A B, Biswas P P, Murali D, Pal A, Nanda B R K, Murugavel P 2018 Sci. Rep. 8 17 Google Scholar
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[7]	Chen Y, Chen J, Yang S, Li Y, Gao X, Zeng M, Fan Z, Gao X, Lu X, Liu J M 2018 Mater. Res. Bull. 107 456 Google Scholar
[8]	Young S M, Zheng F, Rappe A M 2015 Phys. Rev. Appl. 4 054004 Google Scholar
[9]	张兴良 2010 硕士学位论文 (武汉: 武汉理工大学) Zhang X L 2010 M. S. Thesis (Wuhan: Wuhan University Of Technology) (in Chinese)
[10]	Sinha K, Zhang Y, Jiang X, Wang H, Wang X, Zhang X, Ryan P J, Kim J W, Bowlan J, Yarotski D A, Li Y, DiChiara A D, Cheng X, Wu X, Xu X 2017 Phys. Rev. B 95 094110 Google Scholar
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[16]	Lin L, Zhang H M, Liu M F, Shen S, Zhou S, Li D, Wang X, Yan Z B, Zhang Z D, Zhao J, Dong S, Liu J M 2016 Phys. Rev. B 93 075146 Google Scholar
[17]	Liu J, Sun T L, Liu X Q, Tian H, Gao T T, Chen X M 2018 Adv. Funct. Mater. 28 1706062 Google Scholar
[18]	Fu Z, Nair H S, Xiao Y, Senyshyn A, Pomjakushin V, Feng E, Pomjakushin V, Su Y, Jin W T, Bruckel T 2016 Phys. Rev. B 94 125150 Google Scholar
[19]	Clark S J, Segall M D, Pickard C J, Hasnip P, Probert M I, Refson K, Payne M C 2005 Z. Kristallogr. 220 567
[20]	Perdew J P, Ruzsinszky A, Csonka G I, Vydrov O A, Scuseria G E, Constantin L A, Zhou X, Burke X 2008 Phys. Rev. Lett. 100 136406 Google Scholar
[21]	Holinsworth B S, Mazumdar D, Brooks C M, Mundy J A, Das H, Cherian J G, McGill S A, Fennie C J, Schlom D G, Musfeldt J L 2015 Appl. Phys. Lett. 106 082902 Google Scholar
[22]	Ridzwan M H, Yaakob M K, Taib M F M, Ali A M M, Hassan O H, Yahya M Z A 2017 Mater. Res. Express 4 044001 Google Scholar
[23]	Disseler S M, Borchers J A, Brooks C M, Mundy J A, Moyer J A, Hillsberry D A, Thies E L, Tenne D A, Heron J, Holtz M, Clarkson J D, Stiehl G M, Schiffer P, Muller D A, Schlom D G, Ratcliff W D 2015 Phys. Rev. Lett. 114 217602 Google Scholar
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[25]	Das H, Wysocki A L, Geng Y, Wu W, Fennie C J 2014 Nat. Commun. 5 3998 Google Scholar
[26]	Tu S, Zhang Y, Reshak A H, Auluck S, Ye L, Han X, Ma T, Huang H 2019 Nano Energy 56 840 Google Scholar
[27]	Roy A, Mukherjee S, Gupta R, Auluck S, Prasad R, Garg A 2011 J. Phys. Condens. Matter 23 325902 Google Scholar

Cited By

图 1 h-Lu_1–_xIn_xFeO₃的球棍结构模型图　(a) P1, P2位置; (b) h-Lu_0.667In_0.333FeO₃; (c) h-Lu_0.333In_0.667FeO₃

Figure 1. Model of the ball-and-stick structure of h-Lu_1–_xIn_xFeO₃: (a) P1, P2 position; (b) h-Lu_0.667In_0.333FeO₃; (c) h-Lu_0.333In_0.667FeO₃

DownLoad: Full-Size Img PowerPoint

图 2 h-Lu_1–_xFe_xO₃的能带图　(a) h-Lu_0.833In_0.167FeO₃; (b) h-Lu_0.667In_0.333FeO₃; (c) h-Lu_0.333In_0.667FeO₃

Figure 2. Energy band diagrams of h-Lu_1–_xFe_xO₃: (a) h-Lu_0.833In_0.167FeO₃; (b) h-Lu_0.667In_0.333FeO₃; (c) h-Lu_0.333In_0.667FeO₃

DownLoad: Full-Size Img PowerPoint

图 3 分布态密度图　(a) 未掺杂的h-LuFeO₃; (b) h-Lu_0.333In_0.667FeO₃

Figure 3. Distribution density of states: (a) Undoped h-LuFeO₃; (b) h-Lu_0.333In_0.667FeO₃.

DownLoad: Full-Size Img PowerPoint

图 4 In掺杂前后h-LuFeO₃光学吸收系数随入射光子能量的变化

Figure 4. Change of optical absorption coefficient of h-LuFeO₃ with incident photon energy before and after In doping.

DownLoad: Full-Size Img PowerPoint

图 5 不同In/Lu比的h-Lu_1–_xIn_xFeO₃极化值(红色曲线)和晶格常数c/a比(蓝色曲线)

Figure 5. Polarization values (red curve) and lattice constant c/a ratios (blue curve) of h-Lu_1–_xIn_xFeO₃ with different In/Lu ratios.

DownLoad: Full-Size Img PowerPoint

表 1 不同磁序下不同位置的In掺杂相对能量变化

Table 1. Relative energy changes of In doping at different positions under different magnetic orders.

掺杂位置	G型/eV	C型/eV	A型/eV	铁磁型/eV
未掺	0	0.01	1.37	0.01
P1 位置	0	10.38	3.14	12.51
P2 位置	0	0.03	0.25	1.41

DownLoad: CSV

表 2 In∶Lu为1∶2和2∶1时h-Lu_1–_xIn_xO₃不同磁序的相对能量

Table 2. Relative energy of h-Lu_1–_xIn_xO₃ with different magnetic sequencewhen In∶Lu is 1∶2 and 2∶1.

材料	G型/eV	C型/eV	A型/eV	铁磁型/eV
h-Lu_2/3In_1/3FeO₃	0	0.0126	0.8604	0.8604
h-Lu_1/3In_2/3FeO₃	0	0.0096	0.8952	0.9487

DownLoad: CSV

表 3 h-Lu_1–_xIn_xO₃的结构优化结果

Table 3. Structure optimization results of h-Lu_1–_xIn_xO₃.

材料	晶格常数/Å			体积/Å³	轴角/(°)
材料	a	b	c	体积/Å³	α	β	γ
(h-LuFeO₃)^[15]	5.965	5.965	11.702
(h-LuFeO₃)^[23]	5.985	5.985	11.770
h-LuFeO₃	6.067	6.067	11.756	374.926	90.000	90.000	119.993
h-Lu_0.833In_0.167FeO₃	6.042	6.042	11.880	374.770	90.047	90.004	120.214
h-Lu_0.667In_0.333FeO₃	6.005	6.007	11.935	372.221	90.014	90.033	120.166
h-Lu_0.333In_0.667FeO₃	5.922	5.923	12.119	367.516	89.999	90.001	120.173

DownLoad: CSV

表 4 本工作带隙计算结果与已发表结果对比

Table 4. Comparison of calculated band gap results with published results.

	CASTEP^[22]	WIEN2K^[24]	VASP^[25]	本工作
交换关联泛函	LDA	GGA- PBE	GGA- PBEsol	GGA- PBE
U值	3	4.5	4.61	4.5
带隙/eV	0.54	1.1	1.35	1.16

DownLoad: CSV

map

[1]	Ji Y, Gao T, Wang Z L, Yang Y 2019 Nano Energy 64 103909 Google Scholar
[2]	Teh Y S, Bhattacharya K 2019 J. Appl. Phys. 125 064103 Google Scholar
[3]	Pal S, Swain A B, Biswas P P, Murali D, Pal A, Nanda B R K, Murugavel P 2018 Sci. Rep. 8 17 Google Scholar
[4]	Butler K T, Frost J M, Walsh A 2015 Energy Environ. Sci. 8 838848 Google Scholar
[5]	蔡田怡, 雎胜 2018 67 157801 Google Scholar Cai T Y, Ju S 2018 Acta Phys. Sin. 67 157801 Google Scholar
[6]	王婧, 吴霞, 邓朝勇, 朱孔军, 南策文 2014 无机材料学报 29 905911 Google Scholar Wang J, Wu X, Deng C Y, Zhu K J, Nan C W 2014 J. Inorg. Mater. 29 905911 Google Scholar
[7]	Chen Y, Chen J, Yang S, Li Y, Gao X, Zeng M, Fan Z, Gao X, Lu X, Liu J M 2018 Mater. Res. Bull. 107 456 Google Scholar
[8]	Young S M, Zheng F, Rappe A M 2015 Phys. Rev. Appl. 4 054004 Google Scholar
[9]	张兴良 2010 硕士学位论文 (武汉: 武汉理工大学) Zhang X L 2010 M. S. Thesis (Wuhan: Wuhan University Of Technology) (in Chinese)
[10]	Sinha K, Zhang Y, Jiang X, Wang H, Wang X, Zhang X, Ryan P J, Kim J W, Bowlan J, Yarotski D A, Li Y, DiChiara A D, Cheng X, Wu X, Xu X 2017 Phys. Rev. B 95 094110 Google Scholar
[11]	Han H, Kim D, Chae S, Park J, Nam S Y, Choi M, Yong K, Kim H J, Son J, Jang H M 2018 Nanoscale 10 13261 Google Scholar
[12]	Han H, Kim D, Chu K, Park J, Nam S Y, Heo S, Yang C, Jang H M 2018 ACS Appl. Mater. Interfaces 10 18461853 Google Scholar
[13]	Akbashev A R, Semisalova A S, Perov N S, Kaul A R 2011 Appl. Phys. Lett. 99 122502 Google Scholar
[14]	Wang W, Zhao J, Wang W, et al. 2013 Rev. Lett. 110 237601 Google Scholar
[15]	Huang X, Paudel T R, Dong S, Tsymbal E Y 2015 Phys. Rev. B 92 125201 Google Scholar
[16]	Lin L, Zhang H M, Liu M F, Shen S, Zhou S, Li D, Wang X, Yan Z B, Zhang Z D, Zhao J, Dong S, Liu J M 2016 Phys. Rev. B 93 075146 Google Scholar
[17]	Liu J, Sun T L, Liu X Q, Tian H, Gao T T, Chen X M 2018 Adv. Funct. Mater. 28 1706062 Google Scholar
[18]	Fu Z, Nair H S, Xiao Y, Senyshyn A, Pomjakushin V, Feng E, Pomjakushin V, Su Y, Jin W T, Bruckel T 2016 Phys. Rev. B 94 125150 Google Scholar
[19]	Clark S J, Segall M D, Pickard C J, Hasnip P, Probert M I, Refson K, Payne M C 2005 Z. Kristallogr. 220 567
[20]	Perdew J P, Ruzsinszky A, Csonka G I, Vydrov O A, Scuseria G E, Constantin L A, Zhou X, Burke X 2008 Phys. Rev. Lett. 100 136406 Google Scholar
[21]	Holinsworth B S, Mazumdar D, Brooks C M, Mundy J A, Das H, Cherian J G, McGill S A, Fennie C J, Schlom D G, Musfeldt J L 2015 Appl. Phys. Lett. 106 082902 Google Scholar
[22]	Ridzwan M H, Yaakob M K, Taib M F M, Ali A M M, Hassan O H, Yahya M Z A 2017 Mater. Res. Express 4 044001 Google Scholar
[23]	Disseler S M, Borchers J A, Brooks C M, Mundy J A, Moyer J A, Hillsberry D A, Thies E L, Tenne D A, Heron J, Holtz M, Clarkson J D, Stiehl G M, Schiffer P, Muller D A, Schlom D G, Ratcliff W D 2015 Phys. Rev. Lett. 114 217602 Google Scholar
[24]	Wang W, Wang H, Xu X, Zhu L, He L, Wills E, Cheng X, Keavney D J, Shen J, Wu X, Xu X 2012 Appl. Phys. Lett. 101 241907 Google Scholar
[25]	Das H, Wysocki A L, Geng Y, Wu W, Fennie C J 2014 Nat. Commun. 5 3998 Google Scholar
[26]	Tu S, Zhang Y, Reshak A H, Auluck S, Ye L, Han X, Ma T, Huang H 2019 Nano Energy 56 840 Google Scholar
[27]	Roy A, Mukherjee S, Gupta R, Auluck S, Prasad R, Garg A 2011 J. Phys. Condens. Matter 23 325902 Google Scholar

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First principles calculation of optical absorption and polarization properties of In doped h-LuFeO₃

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Corresponding author: Zhong Xiang-Li, xlzhong@xtu.edu.cn

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First principles calculation of optical absorption and polarization properties of In doped h-LuFeO3

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Corresponding author: Zhong Xiang-Li, xlzhong@xtu.edu.cn

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First principles calculation of optical absorption and polarization properties of In doped h-LuFeO₃