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High-Pressure Synthesis of β- and α-In2Se3-Like Structures in Ga2S3
Chemistry of Materials ( IF 7.2 ) Pub Date : 2022-06-21 , DOI: 10.1021/acs.chemmater.2c01169 Samuel Gallego-Parra 1 , Rosario Vilaplana 2 , Oscar Gomis 2 , Plácida Rodríguez-Hernández 3 , Alfonso Muñoz 3 , Jesus Antonio González 4 , Juan Angel Sans 1 , Catalin Popescu 5 , Francisco Javier Manjón 1
Chemistry of Materials ( IF 7.2 ) Pub Date : 2022-06-21 , DOI: 10.1021/acs.chemmater.2c01169 Samuel Gallego-Parra 1 , Rosario Vilaplana 2 , Oscar Gomis 2 , Plácida Rodríguez-Hernández 3 , Alfonso Muñoz 3 , Jesus Antonio González 4 , Juan Angel Sans 1 , Catalin Popescu 5 , Francisco Javier Manjón 1
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The synthesis of polymorphs of α′-Ga2S3 at room temperature on compression/decompression is studied from a joint experimental and theoretical point of view to reveal the nature of their crystalline structures. The results of Raman scattering and X-ray diffraction measurements on these polymorphs have been analyzed supported by theoretical ab initio simulations. On compression, α′-Ga2S3 undergoes a phase transition above 16 GPa to β′-Ga2S3 with a tetradymite-like (R-3m) structure, isostructural with β-In2Se3. On decompression, β′-Ga2S3 undergoes a phase transition below 9.0 GPa to φ-Ga2S3, which is isostructural with α-In2Se3 (R3m). Raman signatures of symmetry breaking as well as clear structural differences between the pressure dependence of the unit-cell volume per formula unit, zero-pressure axial compressibilities, bulk modulus, and their first pressure derivative between β′-Ga2S3 and φ-Ga2S3 have allowed us to determine the R3m nature of φ-Ga2S3. The observation of the R3m phase is also supported by theoretical total energy ab initio simulations. This result unveils a pressure-induced paraelectric-ferroelectric R-3m-to-R3m transition, like the theoretically predicted temperature-induced transition in several III–VI B2X3 compounds, which could find use in technological applications. Finally, φ-Ga2S3 undergoes a phase transition below 1.0 GPa to γ-Ga2S3 with a disordered zincblende (F-43m) phase, isostructural with α-Ga2Se3 and remains metastable at room conditions. Since the disordered zincblende phase of Ga2X3 chalcogenides has also been found upon decompression in AGa2X4 chalcogenides, we discuss the relation between the pressure-induced phase transitions of both Ga2X3 and AGa2X4 compounds.
中文翻译：
Ga2S3 中 β- 和 α-In2Se3 类结构的高压合成
从联合实验和理论的角度研究了在室温下压缩/减压下合成α'-Ga 2 S 3多晶型物，以揭示其晶体结构的性质。对这些多晶型物的拉曼散射和 X 射线衍射测量结果进行了分析，得到了理论从头算模拟的支持。压缩时，α'-Ga 2 S 3经历高于 16 GPa 的相变到 β'-Ga 2 S 3，具有类四方石英 ( R -3 m ) 结构，与 β-In 2 Se 3同构。减压时，β'-Ga 2S 3在低于 9.0 GPa 时经历相变到与 α-In 2 Se 3 ( R 3 m )同构的φ-Ga 2 S 3。对称破缺的拉曼特征以及每个公式单元的晶胞体积的压力依赖性、零压力轴向可压缩性、体积模量以及它们在 β'-Ga 2 S 3和 φ-之间的一阶压力导数之间的明显结构差异Ga 2 S 3使我们能够确定φ-Ga 2 S 3的R 3 m性质。的观察R 3 m相也得到理论总能量从头算模拟的支持。该结果揭示了压力诱导的顺电铁电R -3 m到R 3 m转变，就像理论上预测的几种 III-VI B 2 X 3化合物中的温度诱导转变一样，可以在技术应用中找到用途。最后，φ-Ga 2 S 3经历低于 1.0 GPa 的相变到具有无序闪锌矿 ( F -43 m ) 相的 γ-Ga 2 S 3相，与 α-Ga 同构2 Se 3并在室温下保持亚稳态。由于在A Ga 2 X 4硫属化物中减压时也发现了Ga 2 X 3硫属化物的无序闪锌矿相，我们讨论了 Ga 2 X 3和A Ga 2 X 4化合物的压力诱导相变之间的关系。
更新日期：2022-06-21
中文翻译：
Ga2S3 中 β- 和 α-In2Se3 类结构的高压合成
从联合实验和理论的角度研究了在室温下压缩/减压下合成α'-Ga 2 S 3多晶型物，以揭示其晶体结构的性质。对这些多晶型物的拉曼散射和 X 射线衍射测量结果进行了分析，得到了理论从头算模拟的支持。压缩时，α'-Ga 2 S 3经历高于 16 GPa 的相变到 β'-Ga 2 S 3，具有类四方石英 ( R -3 m ) 结构，与 β-In 2 Se 3同构。减压时，β'-Ga 2S 3在低于 9.0 GPa 时经历相变到与 α-In 2 Se 3 ( R 3 m )同构的φ-Ga 2 S 3。对称破缺的拉曼特征以及每个公式单元的晶胞体积的压力依赖性、零压力轴向可压缩性、体积模量以及它们在 β'-Ga 2 S 3和 φ-之间的一阶压力导数之间的明显结构差异Ga 2 S 3使我们能够确定φ-Ga 2 S 3的R 3 m性质。的观察R 3 m相也得到理论总能量从头算模拟的支持。该结果揭示了压力诱导的顺电铁电R -3 m到R 3 m转变，就像理论上预测的几种 III-VI B 2 X 3化合物中的温度诱导转变一样，可以在技术应用中找到用途。最后，φ-Ga 2 S 3经历低于 1.0 GPa 的相变到具有无序闪锌矿 ( F -43 m ) 相的 γ-Ga 2 S 3相，与 α-Ga 同构2 Se 3并在室温下保持亚稳态。由于在A Ga 2 X 4硫属化物中减压时也发现了Ga 2 X 3硫属化物的无序闪锌矿相，我们讨论了 Ga 2 X 3和A Ga 2 X 4化合物的压力诱导相变之间的关系。
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