Quantum chemical design of nonlinear optical materials by sp2-hybridized carbon nanomaterials: issues and opportunities

Effect of alkaline earth metal atom on the large static first hyperpolarizabilities of alkaline earth-based alkalides Be(NH3)nM (M=Be and Ca) in comparison with alkalides Li(NH3)nNa (n=1–3)

“…Among them, the theoretical investigation [10][11][12][13][14][15][16][17][18][19][20][21][22][23] plays an important role for the new high-performance NLO materials' discovery. As an important strategy, doping is suggested to be a good method to enhance the NLO responses [7,[11][12][13][14][15][16][17][18][19][20][21][22][23][24]. Recently, Li et al, proposed a series of alkalidoped compounds with excess electrons, for example Li@calix [4]pyrrole, [13] Li(NH 3 ) n Na (n = 1-3) [18], and Li-H 3 C 4 N 2 Á Á ÁNa 2 [19], as novel and potential high-performance NLO materials [13,[18][19][20][21][22].…”

“…A great deal of work [4,[7][8][9][10][11][12][13][14][15] has been devoted to find the important influencing factors which can lead to a significant increase of the first hyperpolarizability (b 0 ) and to design a new type of NLO materials. Among them, the theoretical investigation [10][11][12][13][14][15][16][17][18][19][20][21][22][23] plays an important role for the new high-performance NLO materials' discovery.…”

“…In the past several decades, considering abundant significant technological applications (e.g., telecommunication, information storage, optical switching, and signal processing), the research on the nonlinear optical (NLO) materials has always been in the spotlight of scientific interest [1][2][3][4][5][6][7]. A great deal of work [4,[7][8][9][10][11][12][13][14][15] has been devoted to find the important influencing factors which can lead to a significant increase of the first hyperpolarizability (b 0 ) and to design a new type of NLO materials.…”

A quantum chemical study on the remarkable nonlinear optical and electronic characteristics of boron nitride nanoclusters by complexation via lithium atom

“…Research on designing new high-performance NLO materials is being an intriguing issue for scientist [8][9][10][11][12][13][14][15][16]. Among many strategies for enhancing the NLO response of materials, introducing the diffuse excess electron, such as alkali metals, proposed an efficient approach to improve the NLO properties of different systems.…”

“…In the last few decades the design and synthesis of nonlinear optical (NLO) materials have been attracting great interest due to their wide applications in optical communication, optical computing, dynamic image processing, telecommunications, information storage, optical switching and other laser devices [1][2][3][4][5][6][7][8]. Research on designing new high-performance NLO materials is being an intriguing issue for scientist [8][9][10][11][12][13][14][15][16].…”