Na ion batteries (SIBs) have attained tremendous consideration due to their environmental friendliness, natural abundance and low costs. In this study, the electronic and electrochemical characteristics of SnSe₂ monolayer for SIBs are investigated by using first principle calculations. The electronic structure of 2D SnSe₂ exhibit semiconducting character with band gap of 0.85 eV and 1.4 eV by using PBE-GGA and HSE06 schemes, respectively. Our computation revealed that Na adsorbed SnSe₂ system demonstrate metallic characteristics. With rise of Na loading, the electronic conductivity of the host materials upsurges. An average open circuit voltage (OCV) of 0.662 V is perceived with Na storage capacity of 387 mAhg⁻¹. This capacity is greater than the commercial anode materials (i.e. graphite has storage capacity of 372 mAhg⁻¹ and 273 mAhg⁻¹ for LIBs and KIBs, respectively). Furthermore, a significantly low activation energy (104 meV) for Na diffusion on the SnSe₂ monolayer surface is obtained. Hence, these outcomes suggest that SnSe₂ monolayer is a potential applicant for SIBs.

钠离子电池（SIBs）因其环境友好、天然丰富和低成本而受到广泛关注。在这项研究中，使用第一性原理计算研究了用于 SIB的 SnSe ₂单层的电子和电化学特性。通过分别使用 PBE-GGA 和 HSE06 方案，2D SnSe ₂的电子结构表现出带隙为 0.85 eV 和 1.4 eV 的半导体特性。我们的计算表明，Na 吸附的 SnSe ₂系统表现出金属特性。随着钠载量的增加，主体材料的电子电导率上升。感知到平均开路电压 (OCV) 为 0.662 V，Na 存储容量为 387 mAhg ^-1. 该容量大于商业阳极材料（即石墨对于LIBs和KIBs的存储容量分别为372 mAhg ^-1和273 mAhg ^-1）。此外，获得了用于在 SnSe ₂单层表面上的 Na 扩散的显着低的活化能 (104 meV) 。因此，这些结果表明 SnSe ₂单层是 SIB 的潜在申请人。