%0 Journal Article %1 doi:10.1021/acsami.1c06933 %A Xing, Wenhao %A Liang, Fei %A Tang, Chunlan %A Uykur, Ece %A Lin, Zheshuai %A Yao, Jiyong %A Yin, Wenlong %A Kang, Bin %D 2021 %J ACS Applied Materials & Interfaces %K superconductivity theoretical-analysis-based-on-density-functional-theory topological-materials %N 31 %P 37331-37338 %R 10.1021/acsami.1c06933 %T Highly Distorted HgS4 Motif-Driven Structural Symmetry Degradation and Strengthened Second-Harmonic Generation Response in the Defect Diamond-Like Chalcogenide Hg3P2S8 %U /brokenurl# https://doi.org/10.1021/acsami.1c06933 %V 13 %X Chalcogenides with diamond-like (DL) structures are a treasury of infrared nonlinear optical (NLO) materials. Here, a ternary Hg-based chalcogenide with a defect DL structure, Hg3P2S8, is synthesized by solid-state reaction. Driven by the highly distorted HgS4 tetrahedra, this compound displays an interesting structural symmetry degradation from tetragonal to orthorhombic compared with its analogue Zn3P2S8. Meanwhile, the overall performances of Hg3P2S8 are quite remarkable, including a very strong phase-matchable second-harmonic generation (SHG) response (4.2 × AgGaS2), large band gap (2.77 eV), wide IR transparent range (0.45–16.7 μm), and high laser-induced damage threshold (4 × AGS). Furthermore, the theoretical analysis and local dipole moment calculations elucidate that the highly distorted HgS4 tetrahedra contribute a lot to the enhancement of the SHG effect. This discovery will motivate the exploration of other DL Hg-based chalcogenides serving as high-performing mid-IR NLO materials.

@article{doi:10.1021/acsami.1c06933, abstract = { Chalcogenides with diamond-like (DL) structures are a treasury of infrared nonlinear optical (NLO) materials. Here, a ternary Hg-based chalcogenide with a defect DL structure, Hg3P2S8, is synthesized by solid-state reaction. Driven by the highly distorted [HgS4] tetrahedra, this compound displays an interesting structural symmetry degradation from tetragonal to orthorhombic compared with its analogue Zn3P2S8. Meanwhile, the overall performances of Hg3P2S8 are quite remarkable, including a very strong phase-matchable second-harmonic generation (SHG) response (4.2 × AgGaS2), large band gap (2.77 eV), wide IR transparent range (0.45–16.7 μm), and high laser-induced damage threshold (4 × AGS). Furthermore, the theoretical analysis and local dipole moment calculations elucidate that the highly distorted [HgS4] tetrahedra contribute a lot to the enhancement of the SHG effect. This discovery will motivate the exploration of other DL Hg-based chalcogenides serving as high-performing mid-IR NLO materials. }, added-at = {2021-11-16T11:24:02.000+0100}, author = {Xing, Wenhao and Liang, Fei and Tang, Chunlan and Uykur, Ece and Lin, Zheshuai and Yao, Jiyong and Yin, Wenlong and Kang, Bin}, biburl = {https://puma.ub.uni-stuttgart.de/bibtex/2f1d77ad30277d0359a6cba67cf598aa5/dr.helgakumric}, doi = {10.1021/acsami.1c06933}, eprint = {https://doi.org/10.1021/acsami.1c06933}, interhash = {fb1c25bb56dc29f8a9a2599fdd3dc2d7}, intrahash = {f1d77ad30277d0359a6cba67cf598aa5}, journal = {ACS Applied Materials \& Interfaces}, keywords = {superconductivity theoretical-analysis-based-on-density-functional-theory topological-materials}, note = {PMID: 34319689}, number = 31, pages = {37331-37338}, timestamp = {2021-11-16T10:24:02.000+0100}, title = {Highly Distorted [HgS4] Motif-Driven Structural Symmetry Degradation and Strengthened Second-Harmonic Generation Response in the Defect Diamond-Like Chalcogenide Hg3P2S8}, url = {/brokenurl# https://doi.org/10.1021/acsami.1c06933 }, volume = 13, year = 2021 }