Materials Chemistry and Physics 257 (2021) 123785 Available online 31 August 2020 0254-0584/© 2020 Elsevier B.V. All rights reserved. Silicon carbide and III-Nitrides nanosheets: Promising anodes for Mg-ion batteries Adnan Ali Khan a, b , Rashid Ahmad a, b, * , Iftikhar Ahmad b, c, ** a Department of Chemistry, University of Malakand, Chakdara, Pakistan b Center for Computational Materials Science, University of Malakand, Chakdara, Pakistan c Department of Physics, Gomal University, Dera Ismail Khan, Pakistan HIGHLIGHTS G R A P H I C A L ABSTRACT • SiC and III-nitrides nanosheets investi- gated as anodes in MIBs using DFT study. • Mg 2+ shows stronger adsorption en- ergies which results higher cell voltage. • BN and SiC shows high specifc capacity of 1619.90 mA h/g and 1002.64 mA h/ g. • III-Nitrides and SiC nanosheets have low migration-barrier 0.05–0.37 eV. A R T I C L E INFO Keywords: Magnesium ion batteries Silicon carbide nanosheets III-Nitride nanosheets DFT Cell voltage ABSTRACT In this article anode materials of silicon carbide and III-nitride nanosheets are investigated for magnesium ion batteries (MIBs) as possible alternative of lithium and sodium ion batteries. The calculated density functional theory results reveal higher values of internal energy change and cell voltage for MIBs with silicon carbide, boron nitride, aluminum nitride and gallium nitride anode material than the previously reported carbon nanomaterials. The nanosheet shows stronger binding capacity for Mg ion both in monolayer and bulk phase. The adsorption energies and cell voltage decreases as the concentration of Mg ions over nanosheet increased. The lower values (0.05–0.37 eV) of diffusion barriers prove the faster mobility of Mg ion in 2D nanosheet. The boron nitride and silicon carbide exhibit a high storage capacity of 1619.90 mA h/g and 1002.64 mA h/g respectively. Therefore, silicon carbide and III-nitride nanosheets based anode MIBs could be a promising alternative of lithium ion batteries and needs further studies. 1. Introduction The search for environment friendly, cheap, fexible and effcient energy resource is one of the key challenges of the twenty frst century [1]. Lithium ion batteries (LIBs) have attracted enormous attention of researchers for their widespread applications in the high-tech devices [2–4]. Although, it is one of the most reasonable renewable energy re- sources, but its critical problems are low effciency, high cost, toxicity * Corresponding author. Department of Chemistry, University of Malakand, Chakdara, Pakistan. ** Corresponding author. Department of Physics, Gomal University, Dera Ismail Khan, Pakistan. E-mail addresses: rashmad@gmail.com (R. Ahmad), ahma5532@gmail.com (I. Ahmad). Contents lists available at ScienceDirect Materials Chemistry and Physics journal homepage: www.elsevier.com/locate/matchemphys https://doi.org/10.1016/j.matchemphys.2020.123785 Received 18 February 2020; Received in revised form 22 August 2020; Accepted 29 August 2020