Pressure induced modulations in the optoelectronic properties of Hg2Cl2 compound: Insights from the first-principle calculations

• Published in: Materials science & engineering. B, Solid-state materials for advanced technology Vol. 284; p. 115903
• Main Authors: Ghosh, Swarup, Chowdhury, Joydeep
• Format: Journal Article
• Language: English
• Published: Lausanne Elsevier B.V 01-10-2022; Elsevier BV
• Subjects: Absorptivity; Anisotropy; Band gap; Birefringence; External pressure; First principles; Mathematical analysis; Optical properties; Optoelectronic devices; Phase transitions; Refractivity; Structural phase transitions; Birefringence; Band gap; Structural phase transitions; Anisotropy; Optical properties
• ISSN: 0921-5107; 1873-4944
• DOI: 10.1016/j.mseb.2022.115903

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•Pressure driven structural phase transitions of Hg2Cl2 have been investigated.•Pressure induced electronic and optical properties of Hg2Cl2 have been studied.•The first-principle calculations have been performed using hybrid HSE functional.•Pressure driven optical birefringences have been explored.•Hg2Cl2 may be helpful in designing improved optoelectronic devices.
Optical properties linked with various phases of Hg2Cl2 crystal under ambient and different external pressures have been explored in detail from the first-principle calculations for the first time. Crystal structures and pressure driven structural phase transitions of the compound have been critically explored. Electronic and the associated anisotropic optical properties of the Hg2Cl2 crystal that prevails in its various phases under ambient and external pressures have been elucidated in terms of complex dielectric functions, absorption coefficients, optical conductivities, refractive indices and optical birefringences. We believe that the present in-depth study on the optical properties of Hg2Cl2 compound will not only decipher the underlying physics behind the anisotropy of the crystal but will help to design improved optoelectronic devices in the future endeavours.