Bonding the superalkali M3O (M = Li and K): An effective strategy to improve the electronic and nonlinear optical properties of the inorganic B40 nanocage

作者：Li, Zhipeng; Yu, Guangtao^*; Zhang, Xueying; Huang, Xuri; Chen, Wei^*

来源：Physica E: Low-Dimensional Systems and Nanostructures , 2017, 94: 204-210.

DOI：10.1016/j.physe.2017.08.011

• Boron nanocage
• Nonlinear optical (NLO) material
• Superalkali
• Donor-acceptor framework
• ab initio computation

Inspired by the fascinating finding of all-boron fullerene B-40 (Nat Chem, 2014, 6, 727), we propose a new and effective strategy to construct a series of typical Donor-Acceptor (D-A) frameworks via linking the superalkali M3O (M = Li and K) unit with the low ionization potential to the B-40 nanocage with large electron affinity. By means of the density functional theory computations, we have systematically investigated the structures, electronic properties, the first and second hyperpolarizabilities of these modified B-40 nanocage systems. Owing to the formation of a B-O chemical bond, these composite systems (M3O) n-B-40 (M = Li and K, n = 1 and 2) can possess the considerably large binding energy ranging from 57.0 to 99.8 kcal/mol, indicating their high structure stabilities. Compared with the pristine B-40 nanocage, linking the superalkali M3O can effectively narrow the wide energy gap from the original 2.86 eV to 0.61-1.11 eV, and significantly increase the first and second hyperpolarizabilities to as large as 5.00 x 10(4)-2.46 x 10(5) au and 1.48 x 10(7)-4.85 x 10(8) au, respectively, owing to the occurrence of evident electron transfer process in this kind of typical D-A framework. These fascinating findings will be advantageous for promoting the potential applications of the inorganic boron-based nanosystems in the new type of electronic nanodevices and high-performance nonlinear optical materials.

• 出版日期2017-10
• 单位吉林大学