钙钛矿(结构)
带隙
磷烯
石墨烯
材料科学
电子能带结构
直接和间接带隙
色散(光学)
有效质量(弹簧-质量系统)
吸收(声学)
范德瓦尔斯力
光电子学
电子结构
凝聚态物理
化学
纳米技术
光学
物理
结晶学
有机化学
量子力学
分子
复合材料
作者
Hairui Liu,Rui Gao,Jien Yang,Rohan Dinesh Banthia,Feng Yang,Tianxing Wang,Hari M. Upadhyaya,Sagar M. Jain
标识
DOI:10.1021/acs.cgd.3c00608
摘要
Two-dimensional (2D) Ruddlesden–Popper (RP) perovskite alloys have recently become attractive due to many desired physical properties originating from distinct van der Waals-type layered structures. In this work, a novel 2D RP-type Sr3Ti2S7 perovskite material design is proposed by using first-principles calculations. Our results reveal that the 2D Sr3Ti2S7 perovskite possesses dynamically stable structures, direct band structures with a band gap value of 0.86 eV, and a smaller effective mass (0.15/0.25 m0 for electron/hole) than MAPbI3 and phosphorene. More importantly, 2D Sr3Ti2S7 possesses wide optical spectra (from infrared-to ultraviolet-light region) and a higher absorption coefficient (105 cm–1) than MAPbI3, silicon, and MoS2 in the visible-light region. Interestingly, we also find that the ideal Dirac-like linear dispersion can appear near the Fermi level in the electronic band structures when compressive strain is applied. Especially, the Dirac-cone-like band structures can be realized when compressive strain is enhanced to −6%, indicating ultrahigh carrier mobility. These properties make the 2D Sr3Ti2S7 perovskite a promising candidate for future applications in solar cells and optoelectronic devices.
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