By　using　density　functional　theory　(DFT),　the　potential　of　two　dimensional　SiC,　SiC　with　Stone-Wales　defect　(SW-SiC)　and　their　van　der　Waals　heterostructures　with　graphene　(SiC/graphene　and　SW-SiC/graphene)　as　anode　materials　have　been　investigated,　including　corresponding　geometry　structural　changes,　electronic　structures,　Li+　diffusion　property　and　related　electrochemical　properties　during　charging.　Comparing　with　SiC　monolayer,　SW-SiC　possesses　better　electric　conductivity　as　well　as　the　Li　adsorption　properties.　By　introduction　of　graphene,　SiC/graphene　and　SW-SiC/graphene　heterostructures　present　excellent　electronic　conductivity,　lower　anode　voltage　and　higher　specific　capacity　for　the　introduction　of　build-in　electric　field.　Their　maximum　theoretical　capacity　both　could　reach　as　high　as　1229.91　mAh/g,　three　times　more　than　that　of　graphite　(370　mAh/g),　along　with　a　small　change　of　interlayer　spacing.　The　lithiation　open-circuit　voltage　ranges　of　those　heterostructures　are　also　appropriate　to　be　used　as　anode　materials.　Besides,　the　calculated　diffusion　barriers　of　Li　ions　in　the　interlayer　of　SiC/graphene　and　SW-SiC/graphene　heterostructures　are　comparable　to　those　of　several　graphene　heterostructures　and　are　lower　than　that　for　SW-SiC.　This　research　illustrated　that　the　deployment　of　heterojunction　in　electrode　materials　can　greatly　improve　the　electrochemical　performance　and　endow　experimental　synthesis　with　new　perspective.　©　2021