Theoretical study on effect of Ge-S/F co-doping on crystal structure and properties of Li2MSiO4(M = Mn, Fe)

Guo Xia-Lei; Hou Yu-Hua; Zheng Shou-Hong; Huang You-Lin; Tao Xiao-Ma

doi:10.7498/aps.71.20220473

Abstract

The effects of Ge-S/F co-doping on the structural stability and electrochemical properties of Li₂MSiO₄ (M = Mn, Fe) crystal are systematically studied by the first-principle calculations based on density functional theory combined with the generalized gradient approximation (GGA) + U method. The calculation results show that the Ge-S/F co-doping Li₂MSiO₄ (M = Mn, Fe) system undergoes the site exchange between Li and M in the delithiation process. Compared with Li₂MSiO₄(M = Mn, Fe), the doped system has good toughness, and lithium ions migrate easily in the doped system. And the doped system with site exchange is more stable in the process of delithium, especially the volume change of Li₂Mn_0.5Ge_0.5SiO_3.5S_0.5 is very small, indicating that it has good structural cyclic stability. Moreover, the theoretical average deintercalation voltages of Li₂MSiO₄ (M = Mn, Fe) are reduced by Ge-S/F co-doping. The combination of the density of states with magnetic moment shows that the Ge-S/F co-doping can improve the conductivity of Li₂MnSiO₄ and delay the appearance of the Jahn-Teller effect in the Li₂MnSiO₄ system, which is beneficial to the improvement of the structural cycling stability of Li₂MnSiO₄. Meanwhile, the Ge-S/F co-doping can not only improve the conductivity of Li₂FeSiO₄, but also facilitate the removal of more Li⁺ from Li₂FeSiO₄ system, especially the complete delithium of Ge-F co-doping system is expected to be achieved.

Keywords:

Authors and contacts

1.
School of Materials Science and Engineering, Nanchang Hangkong University, Nanchang, 330063 China
2.
School of Physical Science and Technology, Guangxi University, Nanning 530004, China

Corresponding author: Hou Yu-Hua, hyhhyl@163.com

Funds: Project supported by the Jiangxi Provincial Key R&D Program, China (Grant No. 20192ACB50020), the Natural Science Foundation of Jiangxi Province, China (Grant No. 20202BABL204022), and the Jiangxi Postgraduate Innovation Fund, China (Grant No. YC2021-S657).

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References

[1]	Dominko R, Bele M, Kokalj A, Gaberscek, M, Jamnik J 2007 J. Power Sources 174 457 Google Scholar
[2]	Sasaki H, Nemoto A, Moriya M, Masahiko M, Mana H, Shingo K, Yuji A, Akira N, Shinichi H 2015 Ceram. Int. 41 S680 Google Scholar
[3]	Li Y X, Gong Z L, Yang Y 2007 J. Power Sources 174 528 Google Scholar
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[5]	Muraliganth T, Stroukoff K R, Manthiram A 2010 Chem. Mater. 22 5754 Google Scholar
[6]	Liu S S, Song L J, Yu B J, Wang C Y, Li M W 2016 Electrochim. Acta 188 145 Google Scholar
[7]	Nyten A, Abouimrane A, Armand M, Gustafsson T, Thomas J O 2005 Electrochem. Commun. 7 156 Google Scholar
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[9]	Wang C, Xu Y L, Zhang B F, Ma X N 2019 Solid State Ionics 338 39 Google Scholar
[10]	Ma D W, Feng Y Y, Zhang B, Feng J, Pan J H 2021 Scr. Mater. 193 122 Google Scholar
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Cited By

图 1 (a) 位置交换的LiMn_0.5Ge_0.5SiO_3.5S_0.5的晶胞结构; (b) 位置交换的LiMn_0.5Ge_0.5SiO_3.5F_0.5; (c) 位置交换的LiFe_0.5Ge_0.5SiO_3.5S_0.5; (d) 位置交换的LiFe_0.5Ge_0.5SiO_3.5F_0.5

Figure 1. Crystal cell structure of (a) site exchange LiMn_0.5Ge_0.5SiO_3.5S_0.5, (b) site exchange LiMn_0.5Ge_0.5SiO_3.5F_0.5, (c) site exchange LiFe_0.5Ge_0.5SiO_3.5S_0.5, (d) site exchange LiFe_0.5Ge_0.5SiO_3.5F_0.5.

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图 2 (a) 初始Li_xM_0.5Ge_0.5SiO_3.5R_0.5 (M = Mn, Fe; R = S, F; x = 0, 1, 2) 的晶胞体积; (b) 发生位置交换Li_xM_0.5Ge_0.5SiO_3.5R_0.5 (M = Mn, Fe; R = S, F; x = 0, 1, 2) 的晶胞体积

Figure 2. (a) The unit cell volume of initial Li_xM_0.5Ge_0.5SiO_3.5R_0.5 (M = Mn, Fe; R = S, F; x = 0, 1, 2); (b) the unit cell volume of site exchange Li_xM_0.5Ge_0.5SiO_3.5R_0.5 (M = Mn, Fe; R = S, F; x = 0, 1, 2).

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图 3 初始和位置交换Li_xM_0.5Ge_0.5SiO_3.5R_0.5 (M = Mn, Fe; R = S, F; x = 0, 1, 2) 的晶格常数

Figure 3. Lattice parameters of initial and site exchange Li_xM_0.5Ge_0.5SiO_3.5R_0.5 (M = Mn, Fe; R = S, F; x = 0, 1, 2).

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图 4 (a) 初始和位置交换Li₂Mn_0.5Ge_0.5SiO_3.5R_0.5的平均脱嵌电压(R = S, F); (b) 初始和位置交换Li₂Fe_0.5Ge_0.5SiO_3.5R_0.5的平均脱嵌电压 (R = S, F)

Figure 4. (a) Average deintercalation voltage of initial and site exchange Li₂Mn_0.5Ge_0.5SiO_3.5R_0.5 (R = S, F); (b) average deintercalation voltage of initial and site exchange Li₂Fe_0.5Ge_0.5SiO_3.5R_0.5 (R = S, F).

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图 5 (a) 初始Li_xMn_0.5Ge_0.5SiO_3.5S_0.5 (x = 0, 1, 2)的TDOS和PDOS; (b) 初始 Li_xMn_0.5Ge_0.5SiO_3.5S_0.5 (x = 0, 1, 2) 中 Mn和Ge的PDOS; (c) 位置交换Li_xMn_0.5Ge_0.5SiO_3.5S_0.5 (x = 0, 1, 2)的TDOS和PDOS; (d) Mn和Ge在位置交换 Li_xMn_0.5Ge_0.5SiO_3.5S_0.5 (x = 0, 1, 2) 中的PDOS

Figure 5. (a) TDOS and PDOS of initial Li_xMn_0.5Ge_0.5SiO_3.5S_0.5 (x = 0, 1, 2); (b) PDOS of Mn and Ge in initial Li_xMn_0.5Ge_0.5SiO_3.5S_0.5 (x = 0, 1, 2); (c) TDOS and PDOS of site exchange Li_xMn_0.5Ge_0.5SiO_3.5S_0.5 (x = 0, 1, 2); (d) PDOS of Mn and Ge in site exchange Li_xMn_0.5Ge_0.5SiO_3.5S_0.5 (x = 0, 1, 2).

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图 6 (a) 初始Li_xMn_0.5Ge_0.5SiO_3.5F_0.5 (x = 0, 1, 2)的TDOS和PDOS; (b) 初始 Li_xMn_0.5Ge_0.5SiO_3.5F_0.5 (x = 0, 1, 2) 中Mn和Ge的 PDOS; (c) 位置交换Li_xMn_0.5Ge_0.5SiO_3.5F_0.5 (x = 0, 1, 2)的TDOS和PDOS; (d) 位置交换Li_xMn_0.5Ge_0.5SiO_3.5F_0.5 (x = 0, 1, 2) 中的Mn和Ge的PDOS

Figure 6. (a) TDOS and PDOS of initial Li_xMn_0.5Ge_0.5SiO_3.5F_0.5 (x = 0, 1, 2); (b) PDOS of Mn and Ge in initial Li_xMn_0.5Ge_0.5SiO_3.5F_0.5 (x = 0, 1, 2); (c) TDOS and PDOS of site exchange Li_xMn_0.5Ge_0.5SiO_3.5F_0.5 (x = 0, 1, 2); (d) PDOS of Mn and Ge in site exchange Li_xMn_0.5Ge_0.5SiO_3.5F_0.5 (x = 0, 1, 2).

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图 7 (a) 初始Li_xFe_0.5Ge_0.5SiO_3.5S_0.5 (x = 0, 1, 2)的TDOS和PDOS; (b) 初始 Li_xFe_0.5Ge_0.5SiO_3.5S_0.5 (x = 0, 1, 2) 中Fe和Ge的 PDOS; (c) 位置交换Li_xFe_0.5Ge_0.5SiO_3.5S_0.5 (x = 0, 1, 2)的TDOS和PDOS; (d) 位置交换Li_xFe_0.5Ge_0.5SiO_3.5S_0.5 (x = 0, 1, 2)中Fe和Ge的 PDOS

Figure 7. (a) TDOS and PDOS of initial Li_xFe_0.5Ge_0.5SiO_3.5S_0.5 (x = 0, 1, 2); (b) PDOS of Fe and Ge in initial Li_xFe_0.5Ge_0.5SiO_3.5S_0.5 (x = 0, 1, 2); (c) TDOS and PDOS of site exchange Li_xFe_0.5Ge_0.5SiO_3.5S_0.5 (x = 0, 1, 2); (d) PDOS of Fe and Ge in site exchange Li_xFe_0.5Ge_0.5SiO_3.5S_0.5 (x = 0, 1, 2).

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图 8 (a) 初始Li_xFe_0.5Ge_0.5SiO_3.5F_0.5 (x = 0, 1, 2)的TDOS和PDOS; (b) 初始 Li_xFe_0.5Ge_0.5SiO_3.5F_0.5 (x = 0, 1, 2) 中Fe和Ge的PDOS; (c) 位置交换Li_xFe_0.5Ge_0.5SiO_3.5F_0.5 (x = 0, 1, 2)的TDOS和PDOS; (d) 位置交换Li_xFe_0.5Ge_0.5SiO_3.5F_0.5 (x = 0, 1, 2)中Fe和Ge的PDOS

Figure 8. (a) TDOS and PDOS of initial Li_xFe_0.5Ge_0.5SiO_3.5F_0.5 (x = 0, 1, 2); (b) PDOS of Fe and Ge in initial Li_xFe_0.5Ge_0.5SiO_3.5F_0.5 (x = 0, 1, 2); (c) TDOS and PDOS of site exchange Li_xFe_0.5Ge_0.5SiO_3.5F_0.5 (x = 0, 1, 2); (d) PDOS of Fe and Ge in site exchange Li_xFe_0.5Ge_0.5SiO_3.5F_0.5 (x = 0, 1, 2) .

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表 1 Li₂M_0.5Ge_0.5SiO_3.5R_0.5 (M = Mn, Fe; R = S, F)的弹性常数矩阵的特征值和形成能(ΔE_f)

Table 1. The eigenvalues of the elastic constant matrix and formation energy (ΔE_f) of Li₂M_0.5Ge_0.5SiO_3.5R_0.5 (M = Mn, Fe; R = S, F).

	Mn-S	Mn-F	Fe-S	Fe-F
特征值	12.00	23.56	16.17	13.52
	19.08	28.85	20.12	22.87
	29.87	37.69	20.76	36.42
	37.22	53.05	39.82	53.41
	62.41	73.17	53.52	68.55
	207.87	209.12	222.90	225.26
ΔE_f /eV	–17.39	–17.88	–17.02	–17.30

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表 2 计算的Li₂M_0.5Ge_0.5SiO_3.5R_0.5体积模量B、剪切模量G、模量比B/G、泊松比ν、杨氏模量E和德拜温度θ_D (M = Mn, Fe; R = S, F )

Table 2. Calculated bulk modulus B, shear modulus G, modulus ratio B/G, Poisson’s ratio ν, Young’s modulus E and Debye temperature θ_D of Li₂M_0.5Ge_0.5SiO_3.5R_0.5 (M = Mn, Fe; R = S, F).

	B/GPa	G/GPa	B/G	ν	E/GPa	θ_D/K
Li₂Mn_0.5Ge_0.5SiO_3.5S_0.5	56.06	21.52	2.60	0.33	57.24	387
Li₂Mn_0.5Ge_0.5SiO_3.5F_0.5	67.03	30.37	2.21	0.30	79.15	462
Li₂Fe_0.5Ge_0.5SiO_3.5S_0.5	63.91	21.15	3.02	0.35	57.15	383
Li₂Fe_0.5Ge_0.5SiO_3.5F_0.5	68.85	25.65	2.68	0.33	68.45	426

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表 3 位置交换的Li_xM_0.5Ge_0.5SiO_3.5R_0.5 (M = Mn, Fe; R = S, F; x = 0, 1)的平均键长 (单位: Å)

Table 3. The average bond length (in Å) of Li_xM_0.5Ge_0.5SiO_3.5R_0.5 (M = Mn, Fe; R = S, F; x = 0, 1) with the site exchange case

	M—O	M—R	Ge—O	Ge—R	Si1—O	Si1—R	Si2—O	Si2—R
Mn—S (x = 2)	2.220	2.473	2.216	—	1.638	2.156	1.667	—
Mn—S (x = 1∶SE)	2.092	—	1.810	2.196	1.633	2.178	1.657	—
Mn—S (x = 0∶SE)	1.826	—	1.794	2.200	1.644	2.131	1.639	—
Mn—F (x = 2)	2.108	—	2.163	2.892	1.656	—	1.644	1.725
Mn—F (x = 1∶SE)	2.010	—	1.863	—	1.656	—	1.624	1.658
Mn—F (x = 0∶SE)	1.938	—	1.817	—	1.628	—	1.708	1.666
Fe—S (x = 2)	2.146	2.450	2.214	—	1.666	—	1.642	2.137
Fe—S (x = 1∶SE)	1.982	2.350	1.804	—	1.654	—	1.703	2.057
Fe—S (x = 0∶SE)	1.852	—	1.784	2.239	1.639	—	1.626	2.179
Fe—F (x = 2)	2.058	—	2.180	2.396	1.658	—	1.647	2.646
Fe—F (x = 1∶SE)	1.900	—	1.975	2.793	1.651	—	1.626	1.661
Fe—F (x = 0∶SE)	1.863	—	1.755	1.983	1.644	—	1.612	1.817

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表 4 位置交换的Li_xM_0.5Ge_0.5SiO_3.5R_0.5中(M = Mn, Fe; R = S, F; x = 0, 1 )、Ge 和 Si 的键合价和 BVS

Table 4. Bond-valence sums (BVS) of M (M = Mn, Fe), Ge and Si in Li_xM_0.5Ge_0.5SiO_3.5R_0.5 (M = Mn, Fe; R = S, F; x = 0, 1) with site exchange case.

	M	Ge	Si1	Si2
Mn—S (x = 2)	1.42	1.23	3.81	3.56
Mn—S (x = 1∶SE)	1.77	3.60	3.81	3.68
Mn—S (x = 0∶SE)	3.35	3.70	3.83	3.85
Mn—F (x = 2)	1.70	1.01	3.67	3.52
Mn—F (x = 1∶SE)	2.28	2.20	3.70	3.82
Mn—F (x = 0∶SE)	2.50	3.35	3.96	3.21
Fe—S (x = 2)	1.44	1.18	3.57	3.83
Fe—S (x = 1∶SE)	2.14	3.45	3.72	3.67
Fe—S (x = 0∶SE)	3.12	3.66	3.85	3.85
Fe—F (x = 2)	1.68	1.08	3.65	2.88
Fe—F (x = 1∶SE)	2.74	1.67	3.72	3.78
Fe—F (x = 0∶SE)	3.02	3.37	3.82	3.65

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表 5 初始和位点交换情况下 M (M = Mn, Fe) 离子的磁矩 (μ_B) 和氧化态

Table 5. Magnetic moment (in μ_B) and oxidation state of M (M = Mn, Fe) ions in the case of initial and site exchange.

结构	磁矩M(初始)/ M(位置交换)	氧化态M(初始)/ M(位置交换)
Mn—S (x = 2)	4.64/4.64	+2(3d⁵)/+2(3d⁵)
Mn—S (x = 1)	4.61/4.65	+2(3d⁵)/+2(3d⁵)
Mn—S (x = 0)	3.78/3.41	+(3 + δ)(3d^(4–δ))/ +(3 + φ)(3d^(4–φ))
Mn—F (x = 2)	4.65/4.65	+2(3d⁵)/+2(3d⁵)
Mn—F (x = 1)	4.64/4.17	+2(3d⁵)/ +(2 + α)(3d^(5–α))
Mn—F (x = 0)	3.87/3.98	+3(3d⁴)/+3(3d⁴)
Fe—S (x = 2)	3.73/3.73	+2(3d⁶)/+2(3d⁶)
Fe—S (x = 1)	3.71/3.68	+2(3d⁶)/+2(3d⁶)
Fe—S (x = 0)	4.02/4.14	+(3 + τ)(3d^(5–τ))/ +(3 + ψ)(3d^(5–ψ))
Fe—F (x = 2)	3.73/3.73	+2(3d⁶)/+2(3d⁶)
Fe—F (x = 1)	4.23/4.23	+3(3d⁵)/+3(3d⁵)
Fe—F (x = 0)	4.25/4.26	+3(3d⁵)/+3(3d⁵)

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[1]	Dominko R, Bele M, Kokalj A, Gaberscek, M, Jamnik J 2007 J. Power Sources 174 457 Google Scholar
[2]	Sasaki H, Nemoto A, Moriya M, Masahiko M, Mana H, Shingo K, Yuji A, Akira N, Shinichi H 2015 Ceram. Int. 41 S680 Google Scholar
[3]	Li Y X, Gong Z L, Yang Y 2007 J. Power Sources 174 528 Google Scholar
[4]	Dominko R 2008 J. Power Sources 184 462 Google Scholar
[5]	Muraliganth T, Stroukoff K R, Manthiram A 2010 Chem. Mater. 22 5754 Google Scholar
[6]	Liu S S, Song L J, Yu B J, Wang C Y, Li M W 2016 Electrochim. Acta 188 145 Google Scholar
[7]	Nyten A, Abouimrane A, Armand M, Gustafsson T, Thomas J O 2005 Electrochem. Commun. 7 156 Google Scholar
[8]	Arroyo-de Dompablo M E, Armand M, Tarascon J M, Amador U 2006 Electrochem. Commun. 8 1292 Google Scholar
[9]	Wang C, Xu Y L, Zhang B F, Ma X N 2019 Solid State Ionics 338 39 Google Scholar
[10]	Ma D W, Feng Y Y, Zhang B, Feng J, Pan J H 2021 Scr. Mater. 193 122 Google Scholar
[11]	Wang K, Teng G F, Yang J L, Tan R, Duan Y D, Zheng J X, Pan F 2015 J. Mater. Chem. A 3 24437 Google Scholar
[12]	Li T, Jiang X T, Gao K, Wang C Y, Li S D 2016 J. Chin. Chem. Soc. 63 800 Google Scholar
[13]	Zhu L, Li L, Cheng T M, Xu D S 2015 J. Mater. Chem. A 10 5449
[14]	Singh S, Raj A K, Sen R, Johari P, Mitra S 2017 ACS Appl. Mater. Interfaces 9 26885 Google Scholar
[15]	Nytén A, Kamali S, Haggstrom L, Torbjorn G, John O T 2006 J. Mater. Chem. 16 2266 Google Scholar
[16]	Yan X T, Hou Y H, Huang Y L, Zheng S H, Shi Z Q, Tao X M 2019 J. Electrochem. Soc. 166 A3874 Google Scholar
[17]	Yan X T, Hou Y H, Zheng S H, Huang Y L, Shi Z Q, Tao X M 2020 Phys. Chem. Chem. Phys. 22 14712 Google Scholar
[18]	Zheng S H, Hou Y H, Guo X L, Huang Y L, Li W, Tao X M 2021 Electrochim. Acta 367 137553 Google Scholar
[19]	Kresse G, Furthmüller J 1996 Comput. Mater. Sci. 6 15 Google Scholar
[20]	Kresse G, Furthmüller J 1996 Phys. Rev. B 54 11169 Google Scholar
[21]	Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865 Google Scholar
[22]	Blöchl P E 1994 Phys. Rev. B 50 17953 Google Scholar
[23]	Monkhorst H J 1976 Phys. Rev. B 13 5188 Google Scholar
[24]	Anisimov V I, Zaanen J, Andersen O K 1991 Phys. Rev. B 44 943 Google Scholar
[25]	Feng Y M, Ji R, Ding Z P, Zhang D L, Liang C P, Chen L B, Ivey, Douglas G, Wei W F 2018 Inorg. Chem. 57 3223 Google Scholar
[26]	Zeng Y, Chiu H C, Ouyang B, Song J, Zaghib K, Demopoulos G P 2019 J. Mater. Chem. A 7 25399 Google Scholar
[27]	Lian D X, Zhao Y H, Hou H, Wang S, Wen Z Q, Zhang Q, Guo Q W 2019 Comput. Mater. Sci. 168 260 Google Scholar
[28]	Mouhat F, Coudert F X 2014 Phys. Rev. B 90 224104 Google Scholar
[29]	Li L, Zhu L, Xu L H, Cheng T M, Wang W, Li X, Sui Q T 2014 J. Mater. Chem. A 2 4251 Google Scholar
[30]	Hill R 1952 Proc. Phys. Soc. 65 349 Google Scholar
[31]	Watt J P 1979 J. Appl. Phys. 50 6290 Google Scholar
[32]	Pugh S F 1954 Philos. Mag. 45 823 Google Scholar
[33]	Frantsevich I N, Voronov F F, Bokuta S A 1983 Naukova Dumka Kiev 43 60
[34]	郑寿红, 李伟, 姜茗浩, 闫小童, 侯育花, 陶小马 2021 功能材料 52 06084 Google Scholar Zheng S H, Li W, Jiang M H, Yan X T, Hou Y H, Tao X M 2021 Funct. Mater. 52 06084 Google Scholar
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Vol. 71, Issue 17 - 2022-09-05

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Theoretical study on effect of Ge-S/F co-doping on crystal structure and properties of Li₂MSiO₄(M = Mn, Fe)

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Corresponding author: Hou Yu-Hua, hyhhyl@163.com

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