%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 }