二维材料c4n3和c3n4电学及储氢性能的理论研究-凝聚态物入理专业毕业论文.docxVIP

硕士学位论文 硕士学位论文 二维材料C。N3和C3N4电学及储氢性能的理论研究 Abstract Since the graphene were found，two—dimensional materials because of the unique properties and wide aRention by researchers．With dimensions as the material of the basic parameters，a series oftype ofgraphene materials is studied and used in the industries ofrelated interests．Graphite—like carbon and nitrogen compounds(C3N4 and C4N3)have more researched in the field ofoptoelectronics and were synthesis in the experiment．C4N3 is halfmetal material and has a lot more superior performance，it is suitable for spin injection into the material． Through to the two materials compression theory calculation，we can understand the material electronic structure changes and provide some theoretical cognitive for experiment and application． Using density-functional calculations(DFT)，the diversely electronic structure ofgraphitic carbon nitride C4N3，called g—C4N3 here，WaS obtained by applying biaxial compressive strain． nle results show that g-C4N3 preserves ferromagnetic half-metallicity when the strain is lower than_2％．accompanied by the decrease of half-metallic gap．When the compressive strain ranges from一5％to一3％．the compound turns into nonmagnetic metal．With increaSing the compressive strain，g-C4N3 turn into nonmagnetic semiconductor．Further investigations show that all nonmagnetic g—C4N3 behaves as a direct band gap semiconductor,and the band gap is around 1．6 eV．This fact indicates that g·C4N3 can be applied in spintronic field under stain environment and be tuned to suitable materials for practical application in photovoltaic field as well． When we investigation and study on g-C4N3，we found that it is carbon atoms replace one nitrogen atoms of g—C3N4．The ground state of g—C3N4 is Non—metallic semiconductor and the researchers have already synthesized．The g—C3N4 is a kind of highly efficient catalyst，it is often used in the industry in light splitting water hydrogen production and light absorption．The same biaxial compressive resea