Ternary MgZ2 N4 (Z = Ge, Si) and Janus MgGeSiN4 monolayers: high stability with distinctive electronic and magnetic properties

Warda Elaggoune, Yusuf Zuntu Abdullahi, Sohail Ahmad and Lim Thong Leng

RSC Adv., 2025, 15, 27403
DOI: 10.1039/D5RA03942H

First-principles design of GaN–VHC (H = Cl, Br; C = Se, Te) van der Waals heterostructures for advanced optoelectronic applications

Sheraz Ahmad, Shah Saleem Ullah, Haleem Ud Din, Irina Piyanzina and Cuong Q. Nguyen

RSC Adv., 2025, 15, 13076
DOI: 10.1039/D4RA08190K

Revealing the key factors affecting the anode performance of metal-ion batteries: a case study of boron carbide monolayers

Shicong Ding, Xu Yan, Javed Rehman, Sheng Wang, Yong Liu and Guochun Yang

J. Mater. Chem. A, 2024, 12, 27703
DOI: 10.1039/D4TA05757K

A DFT-based design of B/N/P-co-doped oxo-triarylmethyl as a robust anode material for magnesium-ion batteries

Sadegh Kaviani, Irina Piyanzina, Oleg V. Nedopekin, Dmitrii A. Tayurskii and Rezvan Rahimi

Journal of Power Sources, 2024, 604, 234425
DOI: 10.1016/j.jpowsour.2024.234425

Exploring Quantum Capacitance and Adsorption Energy of Alkali Metal on NiO Using First‐Principles DFT Calculations

Sandesh V. Gaikwad, Pushpinder G. Bhatia, Digambar M. Sapkal, Deepak P. Dubal and Gaurav M. Lohar

Electron, 2025, 3
DOI: 10.1002/elt2.70006

Synergistically-Driven High-Performance Lithium/Sodium Storage in Fe/Co-Doped Graphene Enabled by a Boron-Anchoring Strategy

HU Junping, CHEN Shuo, DAI Boyang, ZHANG Ruixue, DUAN Huixian, TIAN Juncheng, LIANGN Sisi, HUANG Chunlai, LIU Yu, LV Ying, WAN Lijia and OUYANG Chuying

Acta Phys. Sin., 2026, 75, 0
DOI: 10.7498/aps.75.20260284

First-principles and machine-learning guided identification of FeB4 and MnB4 as high-capacity anodes for magnesium-ion batteries

Hafeez Ur Rehman, Ning Wang, G. Murtaza, Enqi Sun and Yuchen Sun

Materials Today Physics, 2026, 64, 102094
DOI: 10.1016/j.mtphys.2026.102094

Unraveling the complex relationship between heteroatom doping and surface reactivity in monolayer MoSi2N4: Insights for advanced energy storage

Xuerui Shi, Xiaojiao Zhang, Qun Jing, Guozhao Fang, Shuquan Liang and Mengqiu Long

Colloids and Surfaces A: Physicochemical and Engineering Aspects, 2025, 709, 136220
DOI: 10.1016/j.colsurfa.2025.136220

Structural, Electronic, and Magnetic Properties of the van der Waals ScSi2N4/VSi2N4 Heterostructure: A First-Principles Study

Brandon Pedroza-Rojas, Ariadna Sanchez-Castillo and Rodrigo Ponce-Pérez

ACS Omega, 2025, 10, 22062
DOI: 10.1021/acsomega.5c02195

Tetragonal gallium phosphide monolayer: A promising anode material for sodium-ion batteries

Nguyen Xuan Sang, Ismail Shahid and K.D. Pham

Materials Science in Semiconductor Processing, 2025, 200, 109968
DOI: 10.1016/j.mssp.2025.109968

Alkali and alkaline earth metals induced n-type surface transfer doping of diamond: A first-principles calculation

Yaning Liu, Xitong Sun, Jiling Wu, Nan Gao and Hongdong Li

Materials Today Communications, 2024, 41, 110882
DOI: 10.1016/j.mtcomm.2024.110882

Theoretical prediction of nitrogen-oxygen-anchored monatomic copper-doped graphene as an anode for alkaline ion batteries

Junping HU, Sisi LIANG, Huixian DUAN, Juncheng TIAN, Shuo CHEN, Boyang DAI, Chunlai HUANG, Yu LIU, Ying LYU, Lijia WAN and Chuying OUYANG

Acta Phys. Sin., 2025, 74, 033101
DOI: 10.7498/aps.74.20241461

The structural, electronic, and magnetic properties of substitutional transition metal doping in CrSi2N4 monolayer

Mohamed A. Abdelati and Mohamed M. Fadlallah

Sci Rep, 2025, 15
DOI: 10.1038/s41598-025-30838-0

First-principles investigation of Janus SVSiN2 and SVSiP2 two-dimensional materials as high-performance anodes for Li- and Na-ion batteries

Sheraz Ahmad, Nouari Saheb, Arifur Rahman and Mohamed Alhayki

Journal of Physics and Chemistry of Solids, 2026, 217, 113855
DOI: 10.1016/j.jpcs.2026.113855

The van der Waals MoSi2N4 materials family

Tianya Zhou, Chuan Xu and Wencai Ren

Nat Rev Mater, 2025, 10, 907
DOI: 10.1038/s41578-025-00832-z

Understanding the Li/Na intercalation mechanism in MoS2/Ti2BT2 (T = Se, Te) heterostructures: An atomic-scale investigation

Mingkai Zhang, Jiahui Li, Aiyu Huang and Yuexing Zhang

Colloids and Surfaces A: Physicochemical and Engineering Aspects, 2025, 709, 136155
DOI: 10.1016/j.colsurfa.2025.136155

Cu-doped graphene Cu/N2OG: A high-performance alkaline metal ion battery anode with record-theoretical capacity

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

Applied Surface Science, 2025, 682, 161752
DOI: 10.1016/j.apsusc.2024.161752

Adsorption and electrochemical performance in Magnesium ion batteries on AlB monolayer: A DFT study

Narinderjit Singh Sawaran Singh, Thanaa Amir Ahmed, Shaxnoza Saydaxmetova, Ahmed Aldulaimi, Jameel M. A. Sulaiman, Rafid Jihad Albadr, Waam Mohammed Taher, Mariem Alwan, Hiba Mushtaq, Aseel Smerat and Mohammed Akbar

Chem. Pap., 2025, 79, 7979
DOI: 10.1007/s11696-025-04299-8

A C2B two-dimensional monolayer with superior electrochemical performance of anode for Mg-ion batteries

Azher M. Abed, Anjan Kumar, Vicky Jain, Mohd Shukri Ab Yajid, Mamata Chahar, G Sanyasi Raju, Maher Ali Rusho and Hamad M. Alkahtani

Solid State Sciences, 2025, 161, 107857
DOI: 10.1016/j.solidstatesciences.2025.107857