Electro-optical properties of a strain-induced borocarbonitride monolayer from many-body perturbation theory

Jia Wan, Haibin Wang and Huabing Shu

J. Mater. Chem. C, 2024, 12, 14642
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Effects of strain on the stability, electronic, and optical properties of new h-BC2N: a many-body study

Huabing Shu and Haiying Xu

Phys. Chem. Chem. Phys., 2025, 27, 16972
DOI: 10.1039/D5CP02181B

Unraveling the anodic applications of a novel GeC/graphene heterostructure for Na/Mg-ion batteries

Javed Rehman, Mehwish K. Butt, Talha Zafer, Adel El-marghany, Zhipeng Li and Guochun Yang

Journal of Power Sources, 2025, 654, 237879
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AlC2 monolayer and AlC2/graphene heterostructure as high-performance anode materials for sodium-ion batteries: A first-principles study

Jing-Da Guo, Zhi-Hui Wu, Xiao-Hong Zheng, Xiao-Juan Ye, He Lin and Chun-Sheng Liu

Journal of Power Sources, 2026, 670, 239530
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Optimization of the Properties of Functionalized BC3 Monolayer for Superior Electrode of Solid‐State Sodium‐Ion Batteries

Keerthana Vudumula, Ashish Kumar Yadav, Gyanendra Kumar Maurya, Rohit Singh, Nikhil K S and Sushil Kumar Pandey

Advcd Theory and Sims, 2026, 9
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Dual-phosphorus-doped graphene: Ultrahigh theoretical capacity anode for alkali metal ion batteries

Junping Hu, Juncheng Tian, Huixian Duan, Boyang Dai, Shuo Chen, Sisi Liang, Chunlai Huang, Yu Liu, Ying Lv, Lijia Wan and Chuying Ouyang

Electrochimica Acta, 2026, 548, 147968
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Toward flexible energy storage: MXene frameworks from synthesis principles to device applications

Andleeb Mehmood, Irfan Ijaz, Waseem Raza, Muhammad Asim Mushtaq, Munir Ahmad, Dan Luo, Yanwei Sui, Kai Zong and Zhongwei Chen

Progress in Materials Science, 2026, 156, 101583
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Unlocking the potential of MBene and MBene-based materials for high-performance energy storage and electrocatalysis applications: Bridging experimental and theoretical insights

Sajjad Hussain, Nadeem Raza, Irfan Ijaz, Aysha Bukhari, Yan Xu, Mostafa E. Salem and Attia Shaheen

Coordination Chemistry Reviews, 2025, 545, 217023
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Synergistic Design of MXene Architectures for Mechanically Robust and High‐Performance Flexible Batteries and Supercapacitors

Narasimharao Kitchamsetti and Sungwook Mhin

EcoEnergy, 2025, 3
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Investigating MoTe2/SnS2 van der Waals heterostructures as anode materials for alkali metal-ion batteries: A perspective from electrochemical performances on first-principles calculations

Chengcheng Hu, Yue Guan, Aoxin Gao and Lin Zhang

Electrochimica Acta, 2026, 551, 148080
DOI: 10.1016/j.electacta.2025.148080

A novel SnC/graphene heterostructure as an efficient host material for Li- and Na-ion batteries: computational insight

Javed Rehman, Mehwish. K. Butt, Adel El-marghany, Zhipeng Li and Guochun Yang

Energy Mater., 2025, 5
DOI: 10.20517/energymater.2024.118

Theoretical screening of VS2/borophene heterostructure as a promising anode material for Na-ion batteries

Mehwish K. Butt, Zhao Yang, Haiyao Cao, Shiru Lin, Mushtaq Ahmad Dar and Javed Rehman

Journal of Energy Storage, 2025, 131, 117481
DOI: 10.1016/j.est.2025.117481

Two-dimensional metallic Si2BC as a promising and high-performance anode material for magnesium-ion batteries: A DFT study

Qamar Abuhassan, Mohamed Abu Shuheil, Luma Hussain Saleh, Praharshkumar B. Raj, Subbulakshmi Ganesan, Subhashree Ray, Harvinder Singh Sohal, Fazliddin Jalilov, Saodatkhon Ibragimova, Akmal Abilkasimov and Mohammad Alsharef

Computational and Theoretical Chemistry, 2026, 1260, 115790
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Exploring a metal coated by M-graphene as an encouraging anode electrode material for sodium-ion batteries using DFT calculations

Shaymaa Abed Hussein, Abdulkhalaq Fawzy Hamood, Vicky Jain, Pawan Sharma, Abhishek Kumar, K. Phaninder Vinay, Uday Raheja, Yazen M. Alawaideh and Azath Mubarakali

Solid State Ionics, 2025, 419, 116762
DOI: 10.1016/j.ssi.2024.116762

Theoretical design of graphene/tungsten dichalcogenide (Gr/WX2, X=S, Se) heterostructures used for anode materials of LIBs from DFT calculations

Yue Guan, Dandan Zhao, Xiaodan Li and Lin Zhang

Surfaces and Interfaces, 2024, 53, 104993
DOI: 10.1016/j.surfin.2024.104993

Unlocking the intercalation mechanism of blue phosphorene/MBene heterostructures for lithium/sodium-ion batteries: A first principles study

He Lin, Yuexing Zhang and Yong Huang

Journal of Molecular Liquids, 2024, 409, 125528
DOI: 10.1016/j.molliq.2024.125528

Designing SiC/MoN2 heterostructure as Na/K host material for Na/K-ion batteries

Damia Tehseen, Javed Rehman, Haiyao Cao, Tahani A. Alrebdi, Umer Younus, Mika Sillanpää and Guochun Yang

Journal of Physics and Chemistry of Solids, 2026, 208, 113223
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2D polymorphic boron carbon nitrides: Stability, electronic property, light absorption, and excitonic characteristics

Yuqing Dong and Huabing Shu

Materials Today Physics, 2025, 59, 101915
DOI: 10.1016/j.mtphys.2025.101915

The C6N2 monolayer as a universal anode for lithium/sodium/potassium-ion batteries: A first-principles study

Ruotong Gao, Haoxiang Zhang, Hai Wu, XingKao Zhang, Hanqing Li, Xiangjie Fu, Hongying Hou, Ju Rong and Xiaohua Yu

Journal of Energy Storage, 2026, 153, 120902
DOI: 10.1016/j.est.2026.120902

Rational design of 2D blue phosphorene/Ti2BT2 (T=Se, Te) heterostructures as high-performance anode materials for alkali-metal ion batteries: A first principles study

Guangsong Zhang, Junhao Peng and Yuexing Zhang

Materials Science in Semiconductor Processing, 2024, 184, 108811
DOI: 10.1016/j.mssp.2024.108811

Electrocatalytic nitrogen reduction performance of Fe-doped C3BN2 monolayers constructed via vacancy engineering: Insights from DFT studies

Xiao-Qian Lin, Xin Zhang, Peng-Bin Pan, Chuan-Fu Sun and Yuan-Gen Yao

International Journal of Hydrogen Energy, 2025, 130, 230
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The SiS2/graphene heterojunction shows great promise as an anode material for Na/K-ion batteries

Ying Cao, Xiaowai Zhang, Sikandar Iqbal, Haihua Huang, Tahani A. Alrebdi and Javed Rehman

Journal of Energy Storage, 2026, 141, 119202
DOI: 10.1016/j.est.2025.119202

Novel two-dimensional B3C10N3 semiconductor: First-principles investigation of electronic structure, stability, thermal, and optical properties

Botan Jawdat Abdullah, Nzar Rauf Abdullah and Vidar Gudmundsson

Diamond and Related Materials, 2026, 161, 113147
DOI: 10.1016/j.diamond.2025.113147

Mixed ionic-electronic conduit of Ca2+ confined by two-dimensional multicomponent boron-carbon layers

Yang Lv, Jianfu Li, Zhaobin Zhang, Yong Liu, Jianan Yuan, Jiani Lin and Xiaoli Wang

Journal of Physics and Chemistry of Solids, 2025, 206, 112842
DOI: 10.1016/j.jpcs.2025.112842

Efficient and reversible hydrogen storage in BN-biphenylene/carbon biphenylene heterostructures

Fengjie Tao, Jiyuan Guo, Qun Wang and Lanqing Chen

International Journal of Hydrogen Energy, 2026, 202, 152948
DOI: 10.1016/j.ijhydene.2025.152948