The theoretical investigations on CdIn2Se4, a ternary semiconducting compound belonging to the II-III2-VI4 family, were accomplished using the SIESTA code. Using density functional theory, the band structure of the CdIn₂Se₄ was proposed. Its semiconducting nature was highlighted by the direct band gap of ≃1.6700 eV. The values of the Fermi energy, the highest occupied molecular orbital, the lowest unoccupied molecular orbital, and Mulliken atomic charges of individual atoms in CdIn₂Se₄ were inferred. A pulsed laser deposition technique deposited CdIn2Se4 thin films on various substrates at different substrate temperatures (Ts). Electron microscopy and an X-ray diffractometer were used to study the morphology and/or crystal structure of CdIn2Se4 films. The CdIn2Se4 films were found to be amorphous when synthesized at lower Ts (< 425 K), single-phase-polycrystalline-stoichiometric when synthesized between 425 K ≤ Ts < 675 K, and polyphase when synthesized at higher Ts (> 550 K). The additional reflection observed in CdIn2Se4 films at higher Ts (> 550 K) is identified due to the characteristic peak of the hexagonal β-phase In2Se3. The ICDD card 01-089-2388 was used to index the electron diffraction and X-ray diffraction results of the tetragonally structured and P-42 m (1 1 1) crystallographic space group α-phase CdIn2Se4 films. The lattice constant and unit cell volume for the (1 1 1) reflection of CdIn2Se4 films have been inferred. For the most substantial (1 1 1) reflection, the stacking fault (5.7992 × 10−3) and unity value of the texture coefficient for the CdIn2Se4 film are extracted. No element/s other than Cd, In, and Se are evident in the CdIn2Se4 thin films’ energy dispersive analysis of X-ray spectra, which revealed the purity of the CdIn2Se4 films. The Raman investigation demonstrates the effective formation of nanocrystalline, strain-influenced CdIn2Se4 films with a prominent Raman mode at 137 cm−1. The DC electrical resistivity, thermal activation energies, band gap energies, Hall coefficient, carrier concentration, and Hall mobility were deduced for CdIn2Se4 films. The implications are addressed.

First principle investigation and substrate temperature dependent structural and electrical transport characterizations of pulsed laser deposited (PLD) cadmium indium Selenide (α-CdIn₂Se₄) ternary semiconducting compound thin films

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2025年8月4日

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S. D. Dhruv,
Tanvi Dudharejiya,
Sergei A. Sharko,
Aleksandra I. Serokurova,
Nikolai N. Novitskii,
D. L. Goroshko,
Rupak Banerjee,
Jagruti Jangale,
Parth Rayani,
Vanaraj Solanki,
Milind P. Deshpande,
J. H. Markna,
Bharat Kataria,
D. K. Dhruv

摘要

The theoretical investigations on CdIn₂Se₄, a ternary semiconducting compound belonging to the II-III₂-VI₄ family, were accomplished using the SIESTA code. Using density functional theory, the band structure of the CdIn₂Se₄ was proposed. Its semiconducting nature was highlighted by the direct band gap of ≃1.6700 eV. The values of the Fermi energy, the highest occupied molecular orbital, the lowest unoccupied molecular orbital, and Mulliken atomic charges of individual atoms in CdIn₂Se₄ were inferred. A pulsed laser deposition technique deposited CdIn₂Se₄ thin films on various substrates at different substrate temperatures (T_s). Electron microscopy and an X-ray diffractometer were used to study the morphology and/or crystal structure of CdIn₂Se₄ films. The CdIn₂Se₄ films were found to be amorphous when synthesized at lower T_s (< 425 K), single-phase-polycrystalline-stoichiometric when synthesized between 425 K ≤ T_s < 675 K, and polyphase when synthesized at higher T_s (> 550 K). The additional reflection observed in CdIn₂Se₄ films at higher T_s (> 550 K) is identified due to the characteristic peak of the hexagonal β-phase In₂Se₃. The ICDD card 01-089-2388 was used to index the electron diffraction and X-ray diffraction results of the tetragonally structured and P-42 m (1 1 1) crystallographic space group α-phase CdIn₂Se₄ films. The lattice constant and unit cell volume for the (1 1 1) reflection of CdIn₂Se₄ films have been inferred. For the most substantial (1 1 1) reflection, the stacking fault (5.7992 × 10⁻³) and unity value of the texture coefficient for the CdIn₂Se₄ film are extracted. No element/s other than Cd, In, and Se are evident in the CdIn₂Se₄ thin films’ energy dispersive analysis of X-ray spectra, which revealed the purity of the CdIn₂Se₄ films. The Raman investigation demonstrates the effective formation of nanocrystalline, strain-influenced CdIn₂Se₄ films with a prominent Raman mode at 137 cm⁻¹. The DC electrical resistivity, thermal activation energies, band gap energies, Hall coefficient, carrier concentration, and Hall mobility were deduced for CdIn₂Se₄ films. The implications are addressed.

First principle investigation and substrate temperature dependent structural and electrical transport characterizations of pulsed laser deposited (PLD) cadmium indium Selenide (α-CdIn2Se4) ternary semiconducting compound thin films

摘要

First principle investigation and substrate temperature dependent structural and electrical transport characterizations of pulsed laser deposited (PLD) cadmium indium Selenide (α-CdIn₂Se₄) ternary semiconducting compound thin films