Synthesis, crystal and band structures, and optical properties of a novel quaternary mercury and cadmium chalcogenidehalide: (Hg2Cd2S2Br)Br

Thallium Mercury Chalcobromides, TlHg6Q4Br5 (Q = S, Se)

“…Its so-called inert 6s 2 electron pair can lead to a distorted local structure, , and its high atomic number can give high-density compounds. ,,, Therefore, semiconducting compounds that contain mercury and thallium are of interest as potential materials for X-ray and γ-ray semiconductor detectors. Recent reports on quaternary mercury-based chalcohalides include [Hg 3 Te 2 ][UCl 6 ], [Hg 3 Q 2 ][MX 6 ] (Q = S, Se; M = Zr, Hf; X = Cl, Br), Hg 3 AsQ 4 X (Q = S, Se; X = Cl, Br, I), Hg 3 ZnS 2 Cl 4 , [Hg 8 As 4 ][Bi 3 Cl 13 ], (Hg 2 Cd 2 S 2 Br)Br, Hg 7 InS 6 Cl 5 , Hg 2 PbS 2 I 2 , and Hg 3 Q 2 Bi 2 Cl 8 (Q = S, Se, Te) . Herein, we report new thallium–mercury-based chalcohalides, TlHg 6 S 4 Br 5 ( 1 ) and TlHg 6 Se 4 Br 5 ( 2 ), with wide band gaps and high mass density.…”

Mercury Bismuth Chalcohalides, Hg3Q2Bi2Cl8 (Q = S, Se, Te): Syntheses, Crystal Structures, Band Structures, and Optical Properties

“…Both mercury(II) and bismuth(III) not only adopt closed-shell electronic configurations but also have large ionic radii with flexible coordination environments, giving rise to interesting molecular architectures . Recent reports on quaternary mercury-based chalcohalides include [Hg 3 Te 2 ][UCl 6 ], [Hg 3 Q 2 ][MX 6 ] (Q = S, Se; M = Zr, Hf; X = Cl, Br), Hg 3 AsQ 4 X (Q = S, Se; X = Cl, Br, I), Hg 3 ZnS 2 Cl 4 , [Hg 8 As 4 ][Bi 3 Cl 13 ], (Hg 2 Cd 2 S 2 Br)Br, and Hg 7 InS 6 Cl 5 . Herein, we report two mercury bismuth chalcohalides, Hg 3 S 2 Bi 2 Cl 8 ( 1 ) and Hg 3 Te 2 Bi 2 Cl 8 ( 2 ), along with their syntheses, structural characterizations, electronic-band-structure calculations, and optical properties.…”

Achieving a strong second harmonic generation response and a wide band gap in a Hg-based material

“…3b), which achieves the expected balance between the SHG response and the band gap in [Ba 4 Cl 2 ][HgGa 4 S 10 ]. To further understand the importance of [Ba 4 Cl 2 ][HgGa 4 S 10 ] with fine mixing of covalency and ionicity for exploring IR NLO crystals, a property comparison between [Ba 4 Cl 2 ][HgGa 4 S 10 ] and some high-performance IR NLO crystals with Hg-based and Ga-S bonds has been performed.Compared to the recently reported Hg-based compounds (e.g., (Hg 6 P 3 )(In 2 Cl 9 ) (d ij = 0.5 × AgGaS 2 , E g = 3.13 eV),46 (Hg 2 Cd 2 S 2 Br)Br (E g = 2.41 eV),47 (Hg 3 Se 2 )(Se 2 O 5 ) (E g = 2.63 eV),48 KHg 4 Ga 5 Se 12 (d ij = 20 × AgGaS 2 , E g = 1.61 eV),22 SrHgSnS 4 (d ij = 1.9 × AgGaS 2 , E g = 2.72 eV)23 ), and chalcogenides with Ga-S bonds (e.g., Ba 2 Ga 8 GeS 16 (d ij = 1 × AgGaS 2 , E g = 3.0 eV)49 and Ga 2 S 3 (d ij = 0.2 × AgGaS 2 , E g = 2.8 eV) 50 ), [Ba 4 Cl 2 ][HgGa 4 S 10 ] constructed from the structural units with mixing of covalency (Hg-S and Ga-S bonds) and ionicity (Ba-Cl/S bond) can exhibit a good comprehensive IR NLO performance (d ij = 1.5 × AgGaS 2 and E g = 2.95 eV). Additionally, compared to AgGaS 2 and other chalcohalides, [Ba 4 Cl 2 ][HgGa 4 S 10 ] exhibits a relatively large SHG response, wide band gap, and high laser-induced damage threshold (Fig.…”

“…Compared to the recently reported Hg-based compounds ( e.g. , (Hg 6 P 3 )(In 2 Cl 9 ) ( d ij = 0.5 × AgGaS 2 , E g = 3.13 eV), 46 (Hg 2 Cd 2 S 2 Br)Br ( E g = 2.41 eV), 47 (Hg 3 Se 2 )(Se 2 O 5 ) ( E g = 2.63 eV), 48 KHg 4 Ga 5 Se 12 ( d ij = 20 × AgGaS 2 , E g = 1.61 eV), 22 SrHgSnS 4 ( d ij = 1.9 × AgGaS 2 , E g = 2.72 eV) 23 ), and chalcogenides with Ga–S bonds ( e.g. , Ba 2 Ga 8 GeS 16 ( d ij = 1 × AgGaS 2 , E g = 3.0 eV) 49 and Ga 2 S 3 ( d ij = 0.2 × AgGaS 2 , E g = 2.8 eV) 50 ), [Ba 4 Cl 2 ][HgGa 4 S 10 ] constructed from the structural units with mixing of covalency (Hg–S and Ga–S bonds) and ionicity (Ba–Cl/S bond) can exhibit a good comprehensive IR NLO performance ( d ij = 1.5 × AgGaS 2 and E g = 2.95 eV).…”