Khalid Butt, MehwishMehwishKhalid ButtZeeshan, Hafiz MuhammadHafiz MuhammadZeeshanAn Dinh, VanVanAn DinhZhao, YangYangZhaoWang, ShuanhuShuanhuWangJin, KexinKexinJin2024-02-222024-02-222021-09-01Computational Materials Science 197: 110617 (2021)https://hdl.handle.net/11420/45931The increasing demand of energy storage devices has developed an urgent need of rechargeable batteries. Sodium ion batteries (SIBs) may have potential to replace lithium ion batteries (LIBs) due to their low cost, high abundance and safety. Herein, the structural, electrochemical and electronic characteristics of two dimensional (2D) SnC monolayer for anodic applications are determined using the density functional method. The electronic structure of pristine SnC demonstrates the indirect-gap semiconducting character with a band gap of 1.72 eV and 0.92 eV using HSE06 and GGA-PBE approximations, respectively. After insertion of small amount of Na, the semiconductor to semi-metallic transition is observed. Moreover, the low open circuit voltage (0.24 V) and theoretical capacity (205 mAg/h) for SnC monolayer are also observed. The low diffusion barrier (0.17 eV) assists in charging-discharging process. The outcomes of our study suggest the SnC monolayer could be an efficient anode material for SIBs.en0927-02562021Elsevier ScienceDiffusion energy barrierFirst principle calculationsSIBsSnCPhysicsJournal Article10.1016/j.commatsci.2021.110617Journal Article