Rashba effects in lead-free ferroelectric semiconductor [CH₃PH₃]SnBr₃

Journal Article · Mon Oct 10 00:00:00 EDT 2022 · Physical Review Materials

DOI:https://doi.org/10.1103/physrevmaterials.6.104603· OSTI ID:1903230

Kashikar, Ravi ^[1]; Ghosh, P. S. ^[2]; Lisenkov, S. ^[3]; Stroppa, A. ^[4]; Ponomareva, I. ^[3]

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1. Univ. of South Florida, Tampa, FL (United States); University of South Florida
2. Univ. of South Florida, Tampa, FL (United States); Bhabha Atomic Research Centre (BARC), Mumbai (India)
3. Univ. of South Florida, Tampa, FL (United States)
4. University of L'Aquila (Italy); National Research Council (CNR), L'Aquila (Italy). Inst. for Superconductors, Innovative Materials and Devices (CNR-SPIN)

Here, first-principles density functional theory computations are used to predict Rashba effects cofunctional with ferroelectricity in a recently synthesized lead-free hybrid organic-inorganic perovskite MPSnBr₃ (MP=methylphosphonium, [CH₃PH₃]⁺). The ground state of the material is polar monoclinic with calculated spontaneous polarization of 3.01 µC/cm². It exhibits near band edges spin-splitting of up to 3.3 meV and Rashba coefficient up to 0.62 eV Å. The spin textures have different topology in the conduction and valence band, which originates from the difference in the spin-momentum coupling strengths. They occur in two orthogonal planes of the Brillouin zone and are coupled to the direction of spontaneous polarization. These features persist at a finite temperature of 293 K. At 333 K, that is above monoclinic to orthorhombic phase transition, spontaneous polarization is reduced to 0.15 µC/cm², while the maximum spin splitting and Rashba coefficient reduce slightly to the value of 2.9 meV and 0.41 eV Å, respectively. The spin textures remain coupled with the polarization direction. We investigate the dependence of the aforementioned properties on the choice of computational methodology to extend the first-principles predictions to include finite temperature effects. We find that the predictions are sensitive to the methodology. Our study reveals the potential of MPSnBr₃ for low-temperature applications in spintronics and quantum computing.

• Research Organization: Univ. of South Florida, Tampa, FL (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES). Materials Sciences & Engineering Division
• Grant/Contract Number: SC0005245
• OSTI ID: 1903230
• Journal Information: Physical Review Materials, Journal Name: Physical Review Materials Journal Issue: 10 Vol. 6; ISSN 2475-9953
• Publisher: American Physical Society (APS)
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY