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

Electronic And Nonlinear Optical Features of Inorganic Ga12N12 Nanocage Decorated With Alkali Metals (Li, Na and K)

“…In 2014, Niu et al investigated the effect of alkali metals on NLO properties of inorganic Al12N12 nanocage [15], and they reported that the excess electron play a key role in enhancing the static first hyperpolarizability of Al12N12 nanocage. In 2016, Hou et al [16] and Shakerzadeh et al [17] separately studied the interaction of alkali metals with B12N12 nanocage on NLO properties of Mdoped structures. For comparison, significant values of β0 from the three references are listed in Table 5.…”

“…It has been confirmed that the cubic structure of B12N12 (made of square and hexagonal rings) is more stable than its fullerene structure (made of pentagonal and hexagonal rings) [13,14]. The group III nitrides (B12N12, Al12N12 and Ga12N12) nanocages are have been attracted considerable attention due to their remarkable chemical and physical properties [9][10][11][12][13][14][15][16][17][18][19][20][21]. More studies and references have been made about B12N12 and Al12N12 [9][10][11][12][13][14][15][16][17], but less researches have been done on the Ga12N12 nanostructure and fewer references are available [18][19][20][21].…”

Endohedral metallofullerene electrides of Ca12O12 with remarkable nonlinear optical response

“…Excess electrons can be introduced in a system by doping with alkali metals, 27,30 superalkalis, 31,32 transition metals 33,34 and alkaline earth metals. 35,36 The literature reveals extensive examples where transition metals or alkali metal atoms are introduced in the system by exohedral, 33,[37][38][39] endohedral 40,41 and substitutional doping. 29,[42][43][44] Two main classes of compounds which contain free excess electrons are electrides and alkalides.…”

Ab initio investigation of nonlinear optical, electronic, and thermodynamic properties of BEDT-TTF molecule: doping with boron

“…Organic compounds represent promising materials, certainly, because they could find applications for example in modern communication, optical computing, dynamic image processing, telecommunication, data storage also in light-emitting diode (LED), field-effect transistor (FET) and other laser devices [ 1 ]. Organic semiconductors are generally pi-conjugated materials, in which the transport mechanisms are quite different from those conventionally described in solid-state physics with inorganic semiconductors [ 1 ]. With the discovery, of bis (ethylenedithio) tetrathiafulvalene abbreviated as BEDT-TTF or simply ET in 1980 [ 2 ] ( Figure 1 ).…”