Electronic structures and defect properties of lithium-rich manganese-based ternary material Li1.208Ni0.333Co0.042Mn0.417O2

Huang Wen-Jun; Wang Ya-Ping; Cao Xin-Rui; Wu Shun-Qing; Zhu Zi-Zhong

doi:10.7498/aps.70.20210398

Abstract

Lithium-rich manganese-based ternary cathode material for lithium-ion batteries, Li_1.208Ni_0.333Co_0.042Mn_0.417O₂, has excellent structural stability and electrochemical stability due to its high Ni content. In order to understand the physical properties of this lithium-rich material, its crystal structure, electronic structure and defect properties are calculated by employing the first-principles method based on the density functional theory. The obtained electronic structure shows that Li_1.208Ni_0.333Co_0.042Mn_0.417O₂ is a magnetic semiconductor with a direct band gap of 0.47 eV. The analysis of the electronic state suggests that the electronic state at the valence band maximum (VBM) is the hybridization of p_x, p_y, p_z orbitals of oxygen and the d_xy, d_yz, d_xz orbitals of Ni-atom. The electronic state at the conduction band minimum has similar characteristics to those at the VBM, however, part of Ni-${3{\rm{d}}}_{{x}^{2}-{y}^{2}}$ and Mn-${3{\rm{d}}}_{{x}^{2}-{y}^{2}}$, and Mn-${3{\rm{d}}}_{yz}$ also contribute to the electronic hybridizations. The charge density difference calculations indicate that the bonding between O and transition metal atoms are through the mixture of covalent bond with ionic bond. The vacancy formation of a single metal atom is also calculated. The results show that the volumes of the defect systems containing metal vacancies are all reduced in comparison with the volume of perfect lattice. The volume change is the largest for the formation of Mn-vacancy, while the volume is almost unchanged with Co atoms extracted. The vacancy formation energies of the metals are E_f (Mn) > E_f (Co) > E_f (Ni), and the vacancy formation energy of Mn is significantly higher than those of Ni and Co, indicating that the presence of Mn provides a major structural stability for the material. The calculated charge density differences also show that the formation of metal vacancies influences only the charge distribution of the oxygen atoms around the vacancy, showing the local character of the vacancy effect. Since the formation of metal vacancy breaks the bonding between the metal and the surrounding oxygen atoms, the O-2p states near the Fermi surface are significantly increased as shown in the calculated electronic density of states. Such a picture suggests that the electrons on oxygen atoms in vicinity of the metal vacancies become freer.

Keywords:

Authors and contacts

College of Physical Science and Technology, Xiamen University, Xiamen 361005, China

Corresponding author: Zhu Zi-Zhong, zzhu@xmu.edu.cn

Funds: Project supported by the National Key R&D Program of China (Grant Nos. 2016YFA0202601, 2016YFB0901502)

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References

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[2]	Hong J, Gwon H, Jung S K, Ku K, Kang K 2015 J. Electrochem. Soc. 162 A2447 Google Scholar
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图 1 Li_1.208Ni_0.333Co_0.042Mn_0.417O₂的晶体结构, 其中LiO₆, NiO₆, CoO₆和MnO₆八面体分别标识为绿色、灰色、蓝色和紫色

Figure 1. Crystal structure of Li_1.208Ni_0.333Co_0.042Mn_0.417O₂, where LiO₆, NiO₆, CoO₆ and MnO₆ octahedra are marked by green, gray, blue and purple, respectively.

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图 2 Li_1.208Ni_0.333Co_0.042Mn_0.417O₂的能带结构　(a) 自旋向上的能带; (b) 自旋向下的能带. 红色虚线表示费米能级

Figure 2. Band structures of Li_1.208Ni_0.333Co_0.042Mn_0.417O₂: (a) Spin-up bands; (b) spin-down bands. Fermi level represented by the red dotted line.

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图 3 (a) Li_1.208Ni_0.333Co_0.042Mn_0.417O₂材料的总态密度和各原子分态密度; (b)—(d) 金属空位形成前后材料中空位周围的6个氧原子的2p电子态密度和, 分别用黑色和红色实线表示

Figure 3. (a) Total and atomic-decomposed partial density of states for Li_1.208Ni_0.333Co_0.042Mn_0.417O₂; (b)–(d) sum of the density of states of 2p electronic states of the six oxygen atoms around the M-vacancy before and after the formation of M vacancy, respectively. Black and red solid lines represent DOSs before and after the vacancy formation, respectively.

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图 4 材料中三种过渡金属差分电荷密度对比　(a)—(c) 空位形成前; (d)—(f) 空位形成后. 所画的平面是金属附近4个O所在的平面. 图中实线和虚线分别表示电荷聚集$ (\Delta \rho > 0) $与电荷移出$ (\Delta \rho < 0) $

Figure 4. Contour plots of the charge density differences: (a)–(c) Before the M-vacancy formation; (d)–(f) after the M-vacancy formation. The solid lines and the dot lines represent the charge accumulation (∆ρ > 0) and the charge depletion (∆ρ < 0), respectively.

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表 1 空位形成前后Li_1.208Ni_0.333Co_0.042Mn_0.417O₂的晶格常数, 原胞体积和空位形成能的计算值

Table 1. Computational lattice constants, unit cell volume and vacancy formation energies of Li_1.208Ni_0.333Co_0.042Mn_0.417O₂ before and after the defect formations.

材料体系	晶格常数			体积/Å³	体积变化量(V_vac – V₀)/V₀	空位形成能$ /\mathrm{e}\mathrm{V} $
材料体系	a/Å	b/Å	c/Å	体积/Å³	体积变化量(V_vac – V₀)/V₀	空位形成能$ /\mathrm{e}\mathrm{V} $
无空位时	5.786	11.552	14.302	822.285	—	—
含Ni空位	5.778	11.492	14.268	815.131	–0.87%	5.31
含Co空位	5.796	11.434	14.343	821.290	–0.12%	6.52
含Mn空位	5.732	11.523	14.231	811.067	–1.36%	8.27

DownLoad: CSV

表 2 各原子的电子轨道对价带顶和导带底上电子态的贡献

Table 2. Contribution of electronic orbital of various types of atoms for the electronic states at VBM and CBM.

	$ {\mathrm{p}}_{y} $	$ {\mathrm{p}}_{z} $	$ {\mathrm{p}}_{x} $	$ {\mathrm{d}}_{xy} $	$ {\mathrm{d}}_{yz} $	$ {\mathrm{d}}_{{z}^{2}} $	$ {\mathrm{d}}_{xz} $	$ {\mathrm{d}}_{{x}^{2}-{y}^{2}} $
VBM-O	0.138	0.206	0.268	0	0	0	0	0
CBM-O	0.134	0.164	0.097	0	0	0	0	0
VBM-Ni	0	0	0	0.048	0.029	0.004	0.095	0.01
CBM-Ni	0	0	0	0.028	0.141	0	0.068	0.102
CBM-Mn	0	0	0	0.003	0.015	0.007	0.003	0.034

DownLoad: CSV

[1]	Whittingham M S 2004 Chem. Rev. 104 4271 Google Scholar
[2]	Hong J, Gwon H, Jung S K, Ku K, Kang K 2015 J. Electrochem. Soc. 162 A2447 Google Scholar
[3]	He P, Yu H J, Li D, Zhou H S 2012 J. Mater. Chem. 22 3680 Google Scholar
[4]	Lu J, Chen Z H, Ma Z F, Pan F, Curtiss L A, Amine K 2016 Nat. Nanotechnol. 11 1031 Google Scholar
[5]	Deng Y W, Feng C L, Jiaqiang E, Wei K X, Zhang B, Zhang Z Q, Han D D, Zhao X H, Xu W W 2019 Energy 183 869 Google Scholar
[6]	Cano Z P, Banham D, Ye S Y, Hintennach A, Lu J, Fowler M, Chen Z W 2018 Nat. Energy 3 279 Google Scholar
[7]	Zeng X Q, Li M, Abd El-Hady D, Alshitari W, Al-Bogami A S, Lu J, Amine K 2019 Adv. Energy Mater. 9 1900161 Google Scholar
[8]	Goodenough J B, Park K S 2013 J. Am. Chem. Soc. 135 1167 Google Scholar
[9]	Hou P Y, Zhang H Z, Zi Z Y, Zhang L Q, Xu X J 2017 J. Mater. Chem. A 5 4254 Google Scholar
[10]	Hou P Y, Yin J M, Ding M, Huang J Z, Xu X J 2017 Small 13 1701802 Google Scholar
[11]	Kim H, Lee E J, Sun Y K 2014 Mater. Today 17 285 Google Scholar
[12]	Lee J K, Oh C, Kim N, Hwang J Y, Sun Y K 2016 J. Mater. Chem. A 4 5366 Google Scholar
[13]	Lee J H, Yoon C S, Hwang J Y, Kim S J, Maglia F, Lamp P, Myung S T, Sun Y K 2016 Energy Environ. Sci. 9 2152 Google Scholar
[14]	Lu Z H, MacNeil D D, Dahn J R 2001 Electrochem. Solid-State Lett. 4 A191 Google Scholar
[15]	Etacheri V, Marom R, Elazari R, Salitra G, Aurbach D 2011 Energy Environ. Sci. 4 3243 Google Scholar
[16]	Lu Z H, MacNeil D D, Dahn J R 2001 Electrochem. Solid-State Lett. 4 A200 Google Scholar
[17]	Thackeray M M, David W I F, Bruce P G, Goodenough J B 1983 Mater. Res. Bull. 18 461 Google Scholar
[18]	Manthiram A, Chemelewski K, Lee E S 2014 Energy Environ. Sci. 7 1339 Google Scholar
[19]	Padhi A K, Nanjundaswamy K S, Goodenough J B 1997 J. Electrochem. Soc. 144 1188 Google Scholar
[20]	Yuan L X, Wang Z H, Zhang W X, Hu X L, Chen J T, Huang Y H, Goodenough J B 2011 Energy Environ. Sci. 4 269 Google Scholar
[21]	Nyten A, Kamali S, Haggstrom L, Gustafsson T, Thomas J O 2006 J. Mater. Chem. 16 2266 Google Scholar
[22]	Ohzuku T, Nagayama M, Tsuji K, Ariyoshi K 2011 J. Mater. Chem. 21 10179 Google Scholar
[23]	Lee J, Zhang Q, Kim J, Dupre N, Avdeev M, Jeong M, Yoon W S, Gu L, Kang B 2020 Adv. Energy Mater. 10 1902231 Google Scholar
[24]	Wang J, He X, Paillard E, Laszczynski N, Li J, Passerini S 2016 Adv. Energy Mater. 6 1600906 Google Scholar
[25]	Zheng H, Hu Z, Liu P, Xu W, Xie Q, He W, Luo Q, Wang L, Gu D, Qu B 2020 Energy Storage Mater. 25 76 Google Scholar
[26]	Liu W, Oh P, Liu X, Lee M J, Cho W, Chae S, Kim Y, Cho J 2015 Angew Chem. Int. Ed. 54 4440 Google Scholar
[27]	Gu M, Belharouak I, Genc A, Wang Z G, Wang D P, Amine K, Gao F, Zhou G W, Thevuthasan S, Baer D R, Zhang J G, Browning N D, Liu J, Wang C M 2012 Nano Lett. 12 5186 Google Scholar
[28]	Kresse G, Furthmuller J 1996 Comput. Mater. Sci. 6 15 Google Scholar
[29]	Kresse G, Furthmuller J 1996 Phys. Rev. B 54 11169 Google Scholar
[30]	Blochl P E 1994 Phys. Rev. B 50 17953 Google Scholar
[31]	Kresse G, Joubert D 1999 Phys. Rev. B 59 1758
[32]	Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865 Google Scholar
[33]	Perdew J P, Ruzsinszky A, Csonka G I, Vydrov O A, Scuseria G E, Constantin L A, Zhou X, Burke K 2008 Phys. Rev. Lett. 100 136406 Google Scholar
[34]	Monkhorst H J, Pack J D 1976 Phys. Rev. B 13 5188 Google Scholar
[35]	Dudarev S L, Botton G A, Savrasov S Y, Humphreys C J, Sutton A P 1998 Phys. Rev. B 57 1505 Google Scholar
[36]	Jain A, Hautier G, Ong S P, Moore C J, Fischer C C, Persson K A, Ceder G 2011 Phys. Rev. B 84 045115 Google Scholar
[37]	Chong S K, Liu Y N, Yan W W, Chen Y Z 2016 RSC. Adv. 6 53662 Google Scholar
[38]	Sun G, Yu F D, Que L F, Deng L, Wang M J, Jiang Y S, Shao G, Wang Z B 2019 Nano Energy 66 104102 Google Scholar
[39]	Wu S Q, Cai N L, Zhu Z Z, Yang Y 2008 Electrochim. Acta 53 7915 Google Scholar
[40]	Hu C H, Yang Y, Zhu Z Z 2010 Solid State Commun. 150 669 Google Scholar
[41]	Turner D E, Zhu Z Z, Chan C T, Mo K M 1997 Phys. Rev. B 55 13842 Google Scholar

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Electronic structures and defect properties of lithium-rich manganese-based ternary material Li_1.208Ni_0.333Co_0.042Mn_0.417O₂

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Corresponding author: Zhu Zi-Zhong, zzhu@xmu.edu.cn

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