Maximum entropy reconstruction of electronic structure in (Fe[sbnd]Ni) co-substituted SnS2 nano-discs exhibiting tunable optical and magnetic properties

N. Pavithra; M. Charles Robert; S. Saravanakumar; Shashikant P. Patole

doi:10.1016/j.mseb.2025.118929

Maximum entropy reconstruction of electronic structure in (Fe[sbnd]Ni) co-substituted SnS₂ nano-discs exhibiting tunable optical and magnetic properties

N. Pavithra
, M. Charles Robert
, S. Saravanakumar
, Shashikant P. Patole

Kalasalingam University
Department of Physics

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

3 Scopus citations

Abstract

High-purity, nano-disc-shaped, two-dimensional dilute magnetic semiconductors of Fe and Ni co-substituted SnS₂ with compositions Sn_1-xFe_x/2Ni_x/2S₂ (x = 0.03, 0.06, 0.09) were prepared using hydrothermal crystallization. XRD confirmed a hexagonal SnS₂ structure indexed to the P3¯m1 space group with a shoulder at (001) for x = 0.09, reflecting 9 % substitutional solubility limit. ESR spectra revealed Fe³⁺, Ni²⁺, and Ni³⁺ oxidation states. Room temperature magnetic measurements showed moderate magnetic saturation of 0.0408 and 0.0804 emu/g for x = 0.03 and 0.06, respectively, along with high coercivities of 1474.3 and 677.28 Oe. Optical analysis showed bandgap tuning from 1.298 eV to 2.796 eV by increasing the dopant concentration, making it useful for applications like solar cells, photodetectors, photocatalysts, and sensors. HRTEM, SAED, and EDX confirmed a polycrystalline nano-disc shape with evenly distributed elements. Electronic structural analysis revealed electron density distribution, bonding and interstitial charge accumulation.

Original language	British English
Article number	118929
Journal	Materials Science and Engineering: B
Volume	324
DOIs	https://doi.org/10.1016/j.mseb.2025.118929
State	Published - Feb 2026

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Keywords

2D layered nano-disc
Electron density mapping
Energy gap tunability
Fe-Ni co-substituted SnS
Maximum entropy method (MEM)
Room temperature magnetism

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10.1016/j.mseb.2025.118929

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title = "Maximum entropy reconstruction of electronic structure in (Fe[sbnd]Ni) co-substituted SnS2 nano-discs exhibiting tunable optical and magnetic properties",

abstract = "High-purity, nano-disc-shaped, two-dimensional dilute magnetic semiconductors of Fe and Ni co-substituted SnS2 with compositions Sn1-xFex/2Nix/2S2 (x = 0.03, 0.06, 0.09) were prepared using hydrothermal crystallization. XRD confirmed a hexagonal SnS2 structure indexed to the P3¯m1 space group with a shoulder at (001) for x = 0.09, reflecting 9 \% substitutional solubility limit. ESR spectra revealed Fe3+, Ni2+, and Ni3+ oxidation states. Room temperature magnetic measurements showed moderate magnetic saturation of 0.0408 and 0.0804 emu/g for x = 0.03 and 0.06, respectively, along with high coercivities of 1474.3 and 677.28 Oe. Optical analysis showed bandgap tuning from 1.298 eV to 2.796 eV by increasing the dopant concentration, making it useful for applications like solar cells, photodetectors, photocatalysts, and sensors. HRTEM, SAED, and EDX confirmed a polycrystalline nano-disc shape with evenly distributed elements. Electronic structural analysis revealed electron density distribution, bonding and interstitial charge accumulation.",

keywords = "2D layered nano-disc, Electron density mapping, Energy gap tunability, Fe-Ni co-substituted SnS, Maximum entropy method (MEM), Room temperature magnetism",

author = "N. Pavithra and \{Charles Robert\}, M. and S. Saravanakumar and Patole, \{Shashikant P.\}",

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year = "2026",

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doi = "10.1016/j.mseb.2025.118929",

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AU - Pavithra, N.

AU - Charles Robert, M.

AU - Saravanakumar, S.

AU - Patole, Shashikant P.

PY - 2026/2

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N2 - High-purity, nano-disc-shaped, two-dimensional dilute magnetic semiconductors of Fe and Ni co-substituted SnS2 with compositions Sn1-xFex/2Nix/2S2 (x = 0.03, 0.06, 0.09) were prepared using hydrothermal crystallization. XRD confirmed a hexagonal SnS2 structure indexed to the P3¯m1 space group with a shoulder at (001) for x = 0.09, reflecting 9 % substitutional solubility limit. ESR spectra revealed Fe3+, Ni2+, and Ni3+ oxidation states. Room temperature magnetic measurements showed moderate magnetic saturation of 0.0408 and 0.0804 emu/g for x = 0.03 and 0.06, respectively, along with high coercivities of 1474.3 and 677.28 Oe. Optical analysis showed bandgap tuning from 1.298 eV to 2.796 eV by increasing the dopant concentration, making it useful for applications like solar cells, photodetectors, photocatalysts, and sensors. HRTEM, SAED, and EDX confirmed a polycrystalline nano-disc shape with evenly distributed elements. Electronic structural analysis revealed electron density distribution, bonding and interstitial charge accumulation.

AB - High-purity, nano-disc-shaped, two-dimensional dilute magnetic semiconductors of Fe and Ni co-substituted SnS2 with compositions Sn1-xFex/2Nix/2S2 (x = 0.03, 0.06, 0.09) were prepared using hydrothermal crystallization. XRD confirmed a hexagonal SnS2 structure indexed to the P3¯m1 space group with a shoulder at (001) for x = 0.09, reflecting 9 % substitutional solubility limit. ESR spectra revealed Fe3+, Ni2+, and Ni3+ oxidation states. Room temperature magnetic measurements showed moderate magnetic saturation of 0.0408 and 0.0804 emu/g for x = 0.03 and 0.06, respectively, along with high coercivities of 1474.3 and 677.28 Oe. Optical analysis showed bandgap tuning from 1.298 eV to 2.796 eV by increasing the dopant concentration, making it useful for applications like solar cells, photodetectors, photocatalysts, and sensors. HRTEM, SAED, and EDX confirmed a polycrystalline nano-disc shape with evenly distributed elements. Electronic structural analysis revealed electron density distribution, bonding and interstitial charge accumulation.

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