DataVXChemistry of MaterialsPaper
journal article·2024-02-27

Family of Chiral Ferroelectric Compounds with Widely Tunable Band Gaps

Ranjan Das, Diptikanta Swain, Arup Mahata, Deepak Prajapat, Sanjay Kumar Upadhyay, Sourav Saikia, V. Raghavendra Reddy, Filippo De Angelis, D. D. Sarma

Chemistry of Materials· Volume 36· Issue 4
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Source abstract

Abstract

Intense research activities have been exploring the possibility of harnessing solar energy via photovoltaic and photocatalytic applications of ferroelectric materials using the built-in electric field for an efficient separation of photoexcited charge carriers. However, one of the most important bottlenecks in these efforts is to find ferroelectricity in suitably low-band-gap materials for harvesting a sizable part of the solar spectrum, with most of the known ferroelectric materials having band gaps larger than 2.5 eV. In the present work, we show that the known chiral and polar compound, ( R -/ S -MBA) 2 CuCl 4, with MBA = α-methyl benzylamine, is also ferroelectric and its ligand-to-metal charge transfer (LMCT) band gap (∼2.53 eV) can be systematically decreased via substitution of Cl – with Br – forming the solid solution ( R -/ S -MBA) 2 CuCl 4– x Br x . These compounds retain their chiral ferroelectric state until x = 2 and reach a significantly low band gap of ∼2.09 eV for ( R -/ S -MBA) 2 CuCl 2 Br 2, which is the smallest band gap reported so far among layered hybrid ferroelectric materials. We elucidate the origin of the band gap reduction and other changes in the electronic structure with the help of state-of-the-art electronic structure calculations. Chiral ferroelectrics constitute an interesting class of materials, with ferroelectricity being able to discriminate between electron and hole charge transports, while chirality may have the ability to discriminate between up- and down-spin transports.
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Research context

Electronic materialsCatalysis & surfaces

OpenAlex topics: Perovskite Materials and Applications · Solid-state spectroscopy and crystallography · Crystal Structures and Properties

SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.

Affiliations

Solid State and Structural Chemistry Unit, Indian Institute of Science, Bengaluru 560012, India

Institute of Chemical Technology-IndianOil Odisha Campus, Bhubaneswar 751013, India

Computational Laboratory for Hybrid/Organic Photovoltaics (CLHYO) Istituto CNR di Scienze e Tecnologie Chimiche “Giulio Natta” (CNRSCITEC), 06123 Perugia, Italy

Department of Chemistry, Indian Institute of Technology Hyderabad, Sangareddy, Kandi 502285, Telangana, India

UGC-DAE Consortium for Scientific Research, University Campus, Khandwa Road, Indore 452001, India

H.N.B. Garhwal University, Garhwal, Srinagar 246174, Uttarakhand, India

Department of Inorganic and Physical Chemistry, Indian Institute of Science, Bengaluru 560012, India

Department of Chemistry, Biology and Biotechnology, University of Perugia, Via Elce di Sotto 8, Perugia 06123, Italy

Department of Natural Sciences & Mathematics, College of Sciences & Human Studies, Prince Mohammad Bin Fahd University, P.O. Box 1664, Al Khobar 31952, Kingdom of Saudi Arabia

SKKU Institute of Energy Science and Technology (SIEST), Sungkyunkwan University, Suwon 440-746, Korea

Funding

Council of Scientific and Industrial Research, India · Science and Engineering Research Board · Department of Science and Technology, Ministry of Science and Technology, India

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