Germanium-based superatom clusters as excess electron compounds with significant static and dynamic NLO response; a DFT study

Abstract

Herein, the geometric, electronic, and nonlinear optical properties of excess electron zintl clusters Ge5AM3, Ge9AM5, and Ge10AM3 (AM = Li, Na, and K) are investigated.

Superalkali nature of the Si9M5 (M = Li, Na, and K) Zintl clusters: a theoretical study on electronic structure and dynamic nonlinear optical properties

“…S1†). The geometries of Si 9 M 5 are consistent with previously reported clusters 60 which are also trigonal prismatic, and the obtained bond distances are given in Fig. 1 and Table S2 of the ESI †.…”

Exploring the second-order polarizability of copper doped silicon carbide nanocluster: toward a new NLO material

“…An increase in the electron affinity values could be noticed in table 3. This increase in the EA values indicates that the excess electrons have been significantly trapped by the Cu@h-SiC complexes [68]. Similarly, molecule's E g gaps are linked to chemical hardness and softness.…”

Bis-TTF-Ge derivatives: promising linear and nonlinear optical properties, a theoretical investigation

“…46–51 In recent years growing attention has been expressed concerning germanium, and this interest is due to its high carrier mobility, good stability so that Ge is the most logical candidate to substitute carbon; moreover, it has also potential applications in photodetectors and nonlinear optical fields. 52–60…”

“…Among the studied NLO materials the inorganic compounds have attracted exceptional interest because of their physicochemical stability and thermal stability. 30,31 For example, tetrathiafulvalene (TTF) derivatives present excellent second-and third-order nonlinear optical responses, and they are a very active field in contemporary chemistry since shortly after their first synthesis in the early 1970s by Wudl and coworkers. 32,33 These properties are derived from the large p conjugated systems, the strong electron-donor character and the existence of polarizable sulfur atoms, leading to charge density redistribution within the molecule.…”

“…[46][47][48][49][50][51] In recent years growing attention has been expressed concerning germanium, and this interest is due to its high carrier mobility, good stability so that Ge is the most logical candidate to substitute carbon; moreover, it has also potential applications in photodetectors and nonlinear optical fields. [52][53][54][55][56][57][58][59][60] Ueda et al 61 reported spiro molecules: bis(tetrathiafulvalenyldithio)-germane (here named bis-TTF-Ge T36, see Fig. 1).…”