Synthesis, Structure, and Properties of Li₂In₂MQ₆ (M = Si, Ge; Q = S, Se): A New Series of IR Nonlinear Optical Materials

Abstract

The four isostructural compounds Li(2)In(2)MQ(6) (M = Si, Ge; Q = S, Se) have been synthesized for the first time. They crystallize in the noncentrosymmetric monoclinic space group Cc with the three-dimensional framework composed of corner-sharing LiQ(4), InQ(4), and MQ(4) tetrahedra. The second-harmonic-generation signal intensities of the two sulfides and two selenides were close to those of AgGaS(2) and AgGaSe(2), respectively, when probed with a laser with 2090 nm as the fundamental wavelength. They possess large band gaps of 3.61(2) eV for Li(2)In(2)SiS(6), 3.45(2) eV for Li(2)In(2)GeS(6), 2.54(2) eV for Li(2)In(2)SiSe(6), and 2.30(2) eV for Li(2)In(2)GeSe(6), respectively. Moreover, these four compounds all melt congruently at relatively low temperatures, which makes it feasible to grow bulk crystals needed for practical application by the Bridgman-Stockbarger method.

High-throughput computational screening for solid-state Li-ion conductors

“…11) drops substantially at 600 K, as shown in Fig. 18 [149,150] for the nonlinear optical properties in the infrared spectrum. We simulated the respective supercells [152], and LiAuF 4 [153].…”

Coexistence of Strong Second Harmonic Generation Response and Wide Band Gap in AZn4Ga5S12 (A=K, Rb, Cs) with 3D Diamond‐like Frameworks

“…Examples include LiGaS 2 , [13] BaGa 2 SiS 6 , [14] Na 2 BaGeS 4 , [15] Li 2 Ga 2 GeS 6 , [16] Li 2 In 2 SiS 6 , [17] LiInS 2 , [18] BaGa 4 S 7 , [19] Li 2 In 2 GeS 6 , [17] LiZnPS 4 , [12] BaAl 4 Se 7 , [20] LiGaSe 2 , [13] Na 2 BaGeS 4 , [15] Li 2 CdSnS 4 , [21] Na 2 ZnGe 2 S 6 , [22] Na 2 CdGe 2 S 6 , [23] BaGa 2 GeS 6 , [14] Li 2 CdGeS 4 , [24] SnGa 4 S 7 , [25] PbGa 4 S 7 , [26] Li 2 MnGeS 4 , [27] Li 4 HgGe 2 S 7 , [28] and Zn 3 (PS 4 ) 2 . Examples include LiGaS 2 , [13] BaGa 2 SiS 6 , [14] Na 2 BaGeS 4 , [15] Li 2 Ga 2 GeS 6 , [16] Li 2 In 2 SiS 6 , [17] LiInS 2 , [18] BaGa 4 S 7 , [19] Li 2 In 2 GeS 6 , [17] LiZnPS 4 , [12] BaAl 4 Se 7 , [20] LiGaSe 2 , [13] Na 2 BaGeS 4 , [15] Li 2 CdSnS 4 , [21] Na 2 ZnGe 2 S 6 , [22] Na 2 CdGe 2 S 6 , [23] BaGa 2 GeS 6 , [14] Li 2 CdGeS 4 , [24] SnGa 4 S 7 , [25] PbGa 4 S 7 , [26] Li 2 MnGeS 4 , [27] Li 4 HgGe 2 S 7 , [28] and Zn 3 (PS 4 ) 2 .…”

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[2][3][4][5][6][7][8][9][10][11][12][13][14][15][16][17][18][19][20] second-order nonlinear optical( NLO) materials with outstanding performances are of great importance in laser science and technology. However,t he enormousc hallenge to design and synthesize an excellent MIR NLO material lies in achieving simultaneously as trong second harmonic generation (SHG) response [d ij > 0.6 AgGaS 2 (AGS)] and wide band gap (E g > 3.5 eV).

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Sn2SiS4, synthesis, structure, optical and electronic properties

“…Recently, metal chalcogenides containing the group 14 elements, in particular the Sn metal, have received increasing interest [1][2][3][4][5][6][7][8][9][10][11]. Sn atom can be stabilized at both the +2 oxidation state with an electron lone pair and the +4 oxidation states without the lone pair electrons in chalcogenides.…”