标题：Chemically Functionalized Penta-stanene Monolayers for Light Harvesting with High Carrier Mobility
作者：Li, Xiaoteng; Li, Heming; Zuo, Xi; Kang, Lei; Li, Dongmei; Cui, Bin; Liu, Desheng
作者机构：[Li, Xiaoteng; Li, Heming; Zuo, Xi; Li, Dongmei; Cui, Bin; Liu, Desheng] Shandong Univ, Sch Phys, State Key Lab Crystal Mat, Jinan 250100, Shandong, P 更多
通讯作者：Cui, B;Liu, DS;Liu, DS;Cui, Bin
通讯作者地址：[Cui, B; Liu, DS]Shandong Univ, Sch Phys, State Key Lab Crystal Mat, Jinan 250100, Shandong, Peoples R China;[Liu, DS]Jining Univ, Dept Phys, Qufu 273 更多
来源：JOURNAL OF PHYSICAL CHEMISTRY C
摘要：Two pentagonal tin-based two-dimensional materials, penta-stanane (p-SnH) and fluorinated penta-stanane (p-SnHF), are theoretically predicted on the basis of the density functional theory calculations. Both the proposed monolayers are formed by virtue of some pentagonal Sn rings in which all of Sn atoms are sp(3) hybridized to the four nearest adjacent Sn atoms. Interestingly, they have lower formation energy than the freestanding stanene that has been grown on a Bi2Te3(111) substrate. Moreover, they have significant prospects for high-efficiency light harvesting with optical band gaps (1.88 eV for p-SnHF and 2.02 eV for p-SnH) that closely match the solar light spectrum. In particular, the band edge of p-SnHF is properly aligned that enables the band gap to cover the redox potential of H+ and O2- ions for water splitting, whereas the band edge of p-SnH can be moved down to the desired level when a small tensile strain (<5%) is applied. Meanwhile, the high carrier mobility (up to 769 and 2520 cm(2) V-1 s(-1) for p-SnH and p-SnHF, respectively) in both materials means a great possibility of splitting light-induced excitons and further applications in energy materials and devices.