First-principles study of boron-doped graphene/blue-phosphorus heterojunction as anode materials for magnesium-ion batteries

TANG Jing; FAN Kaimin; WANG Kun; HOU Jinying; SHI Dandan; DONG Hong

doi:10.7498/aps.74.20250848

Abstract

Magnesium-ion batteries (MIBs) are regarded as a promising alternative to lithium-ion batteries (LIBs) due to their material abundance, cost-effectiveness, and improved safety. The development of high-performance anode materials is crucial for the advancement of MIBs. In this work, the feasibility of boron-doped graphene/blue phosphorene heterojunctions B_iGr/BP (i = 0, 1, 2, 3, 4) as potential anode materials for MIBs is systematically investigated using the density functional theory. Our results show that the average binding energies of B_iGr/BP (i = 0, 1, 2, 3, 4) are negative, suggesting their suitability for experimental synthesis. The analyses of band structure and density of states reveal that B_iGr/BP (i = 0, 1, 2, 3, 4) exhibit high conductivity, as the 2p orbitals of carbon and boron dominantly contribute to the density of states at the Fermi level. Magnesium (Mg) adsorption capacity rises with the increase of boron doping concentrations, indicating stronger interactions between the heterojunctions and Mg. At the highest doping concentration (i = 4), the adsorption energy of Mg adsorbed in the interlayer is –3.38 eV, demonstrating substantial potential for Mg storage. The ab initio molecular dynamics (AIMD) simulations at 300 K show minor fluctuations in total energy, confirming the thermal stability of B₄Gr/BP. Climbing image nudged elastic band (CI-NEB) method is used to determine two diffusion pathways of Mg in the B₄Gr/BP interlayer. Along Path II, the maximum diffusion barrier is 0.47 eV, suggesting rapid Mg diffusion in the B₄Gr/BP interlayer. The average open-circuit voltage is 0.37 V, ensuring the safety of the charge-discharge process. The theoretical capacity is 286.04 mAh/g, which is twice that of the B₄Gr/MoS₂ system. In summary, boron doping significantly enhances the Mg storage capacity. Specifically, B₄Gr/BP appears to be a promising candidate for high-performance anodes in MIBs, owing to its excellent stability, conductivity, Mg storage capacity, and electrochemical properties.

Keywords:

Authors and contacts

1.
School of Ecology and Environmental Science, Qinghai Institute of Technology, Xining 810016, China
2.
Xingzhi College, Zhejiang Normal University, Jinhua 321004, China

Corresponding author: FAN Kaimin, fankm128@163.com

Funds: Project supported by the “KunlunTalents” Program of Qinghai Province, China (Grant No. 2025-QLGKLYCZX-022) and the Natural Science Foundation of Gansu Province, China (Grant No. 23JRRN0001).

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References

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[2]	Tarascon J M, Armand M 2001 Nature 414 359 Google Scholar
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图 1 (a) B₀Gr/BP, (b) B₁Gr/BP, (c) B₂Gr/BP, (d) B₃Gr/BP, (e) B₄Gr/BP的几何结构图

Figure 1. Geometric structure of (a) B₀Gr/BP, (b) B₁Gr/BP, (c) B₂Gr/BP, (d) B₃Gr/BP, (e) B₄Gr/BP.

DownLoad: Full-Size Img PowerPoint

图 2 AIMD模拟了300 K下的B₄Gr/BP能量分布

Figure 2. AIMD simulations of the energy profiles of B₄Gr/BP at 300 K.

DownLoad: Full-Size Img PowerPoint

图 3 (a) B₀Gr/BP, (b) B₁Gr/BP, (c) B₂Gr/BP, (d) B₃Gr/BP, (e) B₄Gr/BP的能带图(左侧)和态密度图(右侧)

Figure 3. Band structures (left panel) and DOS (right panel) of (a) B₀Gr/BP, (b) B₁Gr/BP, (c) B₂Gr/BP, (d) B₃Gr/BP, (e) B₄Gr/BP.

DownLoad: Full-Size Img PowerPoint

图 4 B_iGr/BP(i = 0, 1, 2, 3, 4)上Mg的吸附位点俯视图(a)和侧视图(b)

Figure 4. Top (a) and side (b) views of the Mg adsorption sites on the B_iGr/BP (i = 0, 1, 2, 3, 4).

DownLoad: Full-Size Img PowerPoint

图 5 (a) B₀Gr/BP和(b) B₄Gr/BP的差分电荷密度, 其中蓝色和黄色的区域分别代表电子耗尽和积累(等值面为 0.00015 e/Å³)

Figure 5. Charge density difference of (a) B₀Gr/BP and (b) B₄Gr/BP. The blue and yellow regions represent electron depletion and accumulation, respectively (the isosurface value is 0.00015 e/Å³).

DownLoad: Full-Size Img PowerPoint

图 6 (a) B₀Gr/BP和(b) B₄Gr/BP吸附Mg后的差分电荷密度, 其中蓝色和黄色的区域分别代表电子耗尽和积累(等值面为0.002 e/Å³)

Figure 6. Charge density difference of Mg adsorbed in (a) B₀Gr/BP and (b) B₄Gr/BP. The blue and yellow regions represent electron depletion and accumulation, respectively (the isosurface value is 0.002 e/Å³).

DownLoad: Full-Size Img PowerPoint

图 7 Mg在B₄Gr/BP层间的扩散路径和扩散势垒　(a) 路径Ⅰ; (b) 路径Ⅱ

Figure 7. Diffusion pathways and diffusion barriers of Mg in the interlayer: (a) Path Ⅰ; (b) Path Ⅱ.

DownLoad: Full-Size Img PowerPoint

图 8 B₄Gr/BP的开路电压

Figure 8. Open circuit voltage of B₄Gr/BP.

DownLoad: Full-Size Img PowerPoint

表 1 B_iGr/BP (i = 0, 1, 2, 3, 4)的平均结合能、晶格常数、层间距、键长和键角

Table 1. Average binding energies, lattice constants, interlayer distances, bond lengths and bond angles of B_iGr/BP (i = 0, 1, 2, 3, 4).

Systems	E_b/(meV·atom^–1)	a/Å	d/Å	Bondtype	Distance/Å	Type	Angle/(°)
B₀Gr/BP	–24.98	9.86	3.57	C—C P—P	1.42 2.26	∠C—C—C ∠P—P—P	119.98—120.01 93.06—93.11
B₁Gr/BP	–24.55	9.90	3.59	C—C C—B P—P	1.41—1.44 1.49 2.27	∠C—C—C ∠C—B—C ∠P—P—P	119.29—122.72 120.00 93.04—93.43
B₂Gr/BP	–23.80	9.94	3.59	C—C C—B P—P	1.41—1.45 1.50 2.27	∠C—C—C ∠C—B—C ∠P—P—P	119.66—123.58 119.96—119.99 93.49—93.72
B₃Gr/BP	–24.33	9.99	3.58	C—C C—B P—P	1.41—1.45 1.50—1.51 2.28	∠C—C—C ∠C—B—C ∠P—P—P	118.34—123.70 119.51—120.83 93.70—93.97
B₄Gr/BP	–19.75	10.04	3.53	C—C C—B P—P	1.40—1.44 1.50 2.28	∠C—C—C ∠C—B—C ∠P—P—P	117.47—124.64 119.85—120.04 93.85—94.39

DownLoad: CSV

表 2 Mg在B_iGr/BP (i = 0, 1, 2, 3, 4)层间和外表面不同吸附位点的吸附能(eV)

Table 2. Mg adsorption energies (eV) at the interlayer and outer surface of B_iGr/BP (i = 0, 1, 2, 3, 4)

System	Mg/B_iGr/BP	B_iGr/BP/Mg	B_iGr/Mg/BlueP
System	H_c	T_p	T₁	T₂	T₃	T₄	T₅
B₀Gr/BP	–0.25	–0.44	–1.05	–1.00	–1.02	–1.02	–1.00
B₁Gr/BP	–0.88	–0.73	–2.52	–1.87	–2.19	–2.15	–1.87
B₂Gr/BP	–0.95	–0.85	–2.82	–2.22	–2.53	–2.53	–2.23
B₃Gr/BP	–1.06	–0.91	–3.08	–2.80	–2.84	–2.90	–3.02
B₄Gr/BP	–1.61	–1.04	–3.36	–3.33	–3.38	–3.17	–3.17

DownLoad: CSV

[1]	Chen W D, Liang J, Yang Z H, Li G 2019 Energy Proc. 158 4363 Google Scholar
[2]	Tarascon J M, Armand M 2001 Nature 414 359 Google Scholar
[3]	Lv C W, Qin M L, He Y P, Wu M Q, Zhu Q S, Wu S Y 2025 Solid State Ionics 423 116820 Google Scholar
[4]	Durajski A P, Kasprzak G T 2023 Phys. B 660 414902 Google Scholar
[5]	Wang Y Q, Yang Z, Song J Y 2025 Mol. Phys. 24 e2482678 Google Scholar
[6]	刘立林 2022 硕士学位论文 (石家庄: 河北师范大学) Liu L L 2022 M. S. Thesis (Shijiazhuang: Hebei Normal University
[7]	Guo Q, Zeng W, Liu S L, Li Y Q, Xu J Y, Wang J X, Wang Y 2021 Rare Met. 40 290 Google Scholar
[8]	李欣悦, 高国翔, 高强, 刘春生, 叶小娟 2024 物理学报 73 118201 Google Scholar Li X Y, Gao G X, Gao Q, Liu C S, Ye X J 2024 Acta Phys. Sin. 73 118201 Google Scholar
[9]	Raccichini R, Varzi A, Passerini S, Scrosati B 2015 Nat. Mater. 14 271 Google Scholar
[10]	Qiu Z, Cao F, Pan G X, Li C, Chen M H, Zhang Y Q, He X P, Xia Y, Xia X H, Zhang W K 2023 ChemPhysMater 2 267 Google Scholar
[11]	Zhang L J, Zhang T H, Wang C, Jin W, Li Y, Wang H, Ding C C, Wang Z Y 2025 Chem. Phys. 594 112664 Google Scholar
[12]	Qi J Q, Li Q, Huang M Y, Ni J J, Sui Y W, Meng Q K, Wei F X, Zhu L, Wei W Q 2024 Colloids Surf. A Physicochem. Eng. Asp. 683 132998 Google Scholar
[13]	Fan K M, Tang J, Wu S Y, Yang C F, Hao J B 2017 Phys. Chem. Chem. Phys. 19 267 Google Scholar
[14]	Cheng J Y, Gao L F, Li T, Mei S, Wang C, Wen B, Huang W C, Li C, Zheng G P, Wang H, Zhang H 2020 Nano-Micro Lett. 12 179 Google Scholar
[15]	Sibari A, Marjaoui A, Lakhal, Kerrami Z, Kara A, Benaissa M, Ennaoui A, Hamedoun M, Benyoussef A, Mounkachi O 2018 Sol. Energy Mater. Sol. Cells 180 253 Google Scholar
[16]	Kulish V V, Malyi O I, Persson C, Wu P 2015 Phys. Chem. Chem. Phys. 17 13921 Google Scholar
[17]	Aierken Y, Cakir D, Sevik C, Peeters F M 2015 Phys. Rev. B 92 081408 Google Scholar
[18]	Li Q F, Duan C G, Wan X G, Kuo J L 2015 J. Phys. Chem. C 119 8662 Google Scholar
[19]	Liu H W, Zou Y Q, Tao L, Ma Z L, Liu D D, Zhou P, Liu H, Wang S Y 2017 Small 13 1700758 Google Scholar
[20]	Kaddar Y, Zhang W, Enriquez H, Dappe Y J, Bendounan A, Dujardin G, Mounkachi O, El Kenz A, Benyoussef A, Kara A, Oughaddou H 2023 Adv. Funct. Mater. 33 2213664 Google Scholar
[21]	Li Y, Wu W T, Ma F 2019 J. Mater. Chem. A 7 611 Google Scholar
[22]	Mukherjee S, Kaloni T P 2012 J. Nano. Res. 14 1 Google Scholar
[23]	Kresse G, Furthmüller J 1996 Phys. Rev. B 54 11169 Google Scholar
[24]	Kresse G, Furthmüller J 1996 Comput. Mater. Sci. 6 15 Google Scholar
[25]	Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865 Google Scholar
[26]	Blöchl P E 1994 Phys. Rev. B 50 17953 Google Scholar
[27]	Steinmann S N, Corminboeuf C 2010 J. Chem. Theory Comput. 6 1990 Google Scholar
[28]	Nosé S 2002 Mol. Phys. 100 191 Google Scholar
[29]	Henkelman G, Uberuaga B P, Jónsson H 2000 J. Chem. Phys. 113 9901 Google Scholar
[30]	Castro Neto A H, Guinea F, Peres N M R, Novoselov K S, Geim A K 2009 Rev. Mod. Phys. 81 109 Google Scholar
[31]	Ghosh B, Nahas S, Bhowmick S, Agarwal A 2015 Phys. Rev. B 91 115433 Google Scholar
[32]	Suragtkhuu S, Bat-Erdene M, Bati A S R, Shapter J G, Davaasambuu S, Batmunkh M 2020 J. Mater. Chem. A 8 20446 Google Scholar
[33]	Xiao J, Long M Q, Zhang X J, Ouyang J, Xu H, Gao Y L 2015 Sci. Rep. 5 9961 Google Scholar
[34]	Bo T, Liu P F, Xu J P, Zhang J R, Chen Y B, Eriksson O, Wang F W, Wang B T 2018 Phys. Chem. Chem. Phys. 20 22168 Google Scholar
[35]	Sun Z M, Yuan M W, Yang H, Lin L, Sun G B, Yang X J 2021 Appl. Surf. Sci. 543 148790 Google Scholar
[36]	Pozzo M, Alfè D 2008 Phys. Rev. B 77 104103 Google Scholar
[37]	Shomali E, Sarsari I A, Tabatabaei F, Mosaferi M, Seriani N 2019 Comput. Mater. Sci. 163 315 Google Scholar
[38]	Obaidullah, Habiba U, Piya A A, Daula Shamim S U 2023 AIP Adv. 13 11 Google Scholar
[39]	朱家铎 2025 博士学位论文 (西安: 西安电子科技大学) Zhu J D 2025 Ph. D. Dissertation (Xi’an: Xidian University
[40]	Zhang C M, Jiao Y L, He T W, Ma F X, Kou L Z, Liao T, Bottle S, Du A J 2017 Phys. Chem. Chem. Phys. 19 25886 Google Scholar
[41]	Eames C, Islam M S. 2014 J. Am. Chem. Soc. 136 16270 Google Scholar

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