The fundamental physical properties of Cs2PtI6 and (CH3NH3)2PtI6

被引：4
作者：
Liu, Diwen [1 ]
Zhang, Caihua [1 ]
Sa, Rongjian [2 ]
机构：
[1] Pingxiang Univ, Sch Mat & Chem Engn, Pingxiang 337055, Peoples R China
[2] Minjiang Univ, Coll Mat & Chem Engn, Fujian Key Lab Funct Marine Sensing Mat, Fuzhou 350108, Peoples R China
来源：
PHYSICA B-CONDENSED MATTER | 2022年 / 644卷
关键词：
MA(2)PtI(6); Stability; Band gap nature; Optical properties; BAND-GAP; ELECTRONIC-STRUCTURE; HALIDE PEROVSKITES; CS2PDX6; X; LENGTHS; STABILITY; BR;
D O I：
10.1016/j.physb.2022.414235
中图分类号：
O469 [凝聚态物理学];
学科分类号：
070205 ;
摘要：
The study of physical properties of Cs2PtI6 and MA(2)PtI(6) (MA(+) = CH3NH3+) is performed and discussed for the first time. The stability of trigonal structure MA(2)PtI(6) is verified by the formation energy. Moreover, the weakened stability is revealed from Cs2PtI6 to MA(2)PtI(6). The results show that the introduction of MA + cation in Cs2PtI6 will result in structural phase transition. The band gap nature is varied from Cs2PtI6 to MA(2)PtI(6). Cs2PtI6 is a direct semiconductor material at the gamma point with the band gap of 1.08 eV. The calculated values are 1.47 and 1.64 eV for the indirect and direct band gaps of MA(2)PtI(6). The absorption coefficient of MA(2)PtI(6) is slightly lower than that of Cs2PtI6. Our findings are highly consistent with the experimental results.
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页数：5
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