First-Principles Study of Ferroelectric and Optical Properties in Derivatives of Thiourea

Darin Joseph; Monirul Shaikh; Sathiyamoorthy Buvaneswaran; Trilochan Sahoo; Ayana Ghosh; Saurabh Ghosh

doi:10.1021/acs.jpcc.2c03060

First-Principles Study of Ferroelectric and Optical Properties in Derivatives of Thiourea

Darin Joseph, Monirul Shaikh, Sathiyamoorthy Buvaneswaran, Trilochan Sahoo, Ayana Ghosh, Saurabh Ghosh

Computational Chemistry and Nanomaterial

Research output: Contribution to journal › Article › peer-review

1 Scopus citations

Abstract

Organic ferroelectric materials in the form of molecular crystals are promising alternatives to well-known ferroelectric perovskite oxides due to their structural flexibility, tunability, and ease of processing. First-principles density functional theory calculations combined with group theory analyses are employed in this work to discuss polar nature of a class of derivatives of thiourea: CH4N2A where A = O, S, Se, and Te. Optical properties in the UV range along with thermodynamic and dynamic stability of such materials are also evaluated in the study. We find that CH4N2Te with bandgap energy of ∼3.33 eV shows large spontaneous polarization of P = 10.92 μC/cm2. The electronic and optical properties become tunable under strain.

Original language	English
Pages (from-to)	13920-13928
Number of pages	9
Journal	Journal of Physical Chemistry C
Volume	126
Issue number	32
DOIs	https://doi.org/10.1021/acs.jpcc.2c03060
State	Published - Aug 18 2022

Funding

M.S. thanks DST-INSPIRE fellowship (IF170335), New Delhi-110 016, Government of India. S.B. acknowledges SRMIST Dean Fellowship for financial assistance. S.G. acknowledges the funding support from DST-SERB Core Research Grant, file no. CRG/2018/001728 (2019–2022). The authors sincerely acknowledge SRMIST HPCC for providing computational resources. This research was supported by the Center for Nanophase Materials Sciences (CNMS), which is a US Department of Energy, Office of Science User Facility at Oak Ridge National Laboratory (A.G.).

Funders	Funder number
Center for Nanophase Materials Sciences
DST-SERB Core	CRG/2018/001728
U.S. Department of Energy
Office of Science
Oak Ridge National Laboratory
Department of Science and Technology, Ministry of Science and Technology, India	IF170335

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10.1021/acs.jpcc.2c03060

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title = "First-Principles Study of Ferroelectric and Optical Properties in Derivatives of Thiourea",

abstract = "Organic ferroelectric materials in the form of molecular crystals are promising alternatives to well-known ferroelectric perovskite oxides due to their structural flexibility, tunability, and ease of processing. First-principles density functional theory calculations combined with group theory analyses are employed in this work to discuss polar nature of a class of derivatives of thiourea: CH4N2A where A = O, S, Se, and Te. Optical properties in the UV range along with thermodynamic and dynamic stability of such materials are also evaluated in the study. We find that CH4N2Te with bandgap energy of ∼3.33 eV shows large spontaneous polarization of P = 10.92 μC/cm2. The electronic and optical properties become tunable under strain.",

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AU - Joseph, Darin

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AU - Sahoo, Trilochan

AU - Ghosh, Ayana

AU - Ghosh, Saurabh

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Y1 - 2022/8/18

N2 - Organic ferroelectric materials in the form of molecular crystals are promising alternatives to well-known ferroelectric perovskite oxides due to their structural flexibility, tunability, and ease of processing. First-principles density functional theory calculations combined with group theory analyses are employed in this work to discuss polar nature of a class of derivatives of thiourea: CH4N2A where A = O, S, Se, and Te. Optical properties in the UV range along with thermodynamic and dynamic stability of such materials are also evaluated in the study. We find that CH4N2Te with bandgap energy of ∼3.33 eV shows large spontaneous polarization of P = 10.92 μC/cm2. The electronic and optical properties become tunable under strain.

AB - Organic ferroelectric materials in the form of molecular crystals are promising alternatives to well-known ferroelectric perovskite oxides due to their structural flexibility, tunability, and ease of processing. First-principles density functional theory calculations combined with group theory analyses are employed in this work to discuss polar nature of a class of derivatives of thiourea: CH4N2A where A = O, S, Se, and Te. Optical properties in the UV range along with thermodynamic and dynamic stability of such materials are also evaluated in the study. We find that CH4N2Te with bandgap energy of ∼3.33 eV shows large spontaneous polarization of P = 10.92 μC/cm2. The electronic and optical properties become tunable under strain.

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First-Principles Study of Ferroelectric and Optical Properties in Derivatives of Thiourea

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