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RESEARCH PAPER · Solid State Sciences · 2022

Exploring the electronic and optical anisotropy of quasi-one-dimensional ternary chalcogenide CrSbSe3: a DFT study

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Exploring the electronic and optical anisotropy of quasi-one-dimensional ternary chalcogenide CrSbSe3: a DFT studyOriginalAb initio investigation of the structural and electronic properties of tantalum thallium chalcogenides TaTlX3 (X = S,Se)8Large birefringence in the quasi-one-dimensional material Sb2Se3: A DFT investigation of electronic and optical anisotropy19Nanoarchitectonics of Layered Metal Chalcogenides-Based Ternary Electrocatalyst for Water Splitting21Large optical anisotropy in quasi-one-dimensional tantalum thallium chalcogenides TaTlX3 (X = S, Se): A first-principles investigation3Single metal-doped silicon (Si59X; X = Nb, Mo, Y, Zr) nanostructured as nanosensors for N-Nitrosodimethylamine (NDMA) pollutant: Intuition from computational study11A first principles characterization of electronic and optical anisotropy of quasi-one-dimensional transition metal lead sulfides PbMS3 (M = Hf, Zr)3Computational study of the structural, optoelectronic and thermoelectric properties of scandium-based ternary chalcogenides XScSe2 (X = Li, Rb) for applications in photovoltaic cell24DFT analysis of the electronic, optical, phonon, elastic, and mechanical features of ternary Rb2XS3 (X = Si, Ge, Sn) chalcogenides9DFT insight into the phase stability, optoelectronic, elastic, vibrational, and thermodynamic properties of metal chalcogenides RbKM (M = S, Se, Te) for energy harvesting technology12DFT‐Based Investigation of Electronic, Optical, and Thermoelectric Properties of TaCu 3 X 4 (X = S, Se, Te) Chalcogenides for Optoelectronic and Energy Applications5Structural, electronic, thermoelectric, optical, and magnetocaloric properties of Mn-based chalcogenide MnAl2Te4: An Ab initio calculations and Monte Carlo simulations7Exploring the impact of chalcogen substitution in novel ternary chalcogenides: insight from first-principles investigation0New energy gap-refractive index relationship: A nonlinear regression analysis using python1Comprehensive computational analysis for exploring physical properties of mechanically robust metal chalcogenides MLaS2 (M = Ag, Au): energy harvesting efficient materials0Strain-induced magnetic transition and exchange competition in a metallic Cr 2 SbS monolayer with high Néel temperature0

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  1. Ab initio investigation of the structural and electronic properties of tantalum thallium chalcogenides TaTlX3 (X = S,Se)

    Journal of Solid State Chemistry · 2022-08-29

    C.P. Sujith, Saji Joseph, Thomas Mathew, Vincent Mathew

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  2. Large birefringence in the quasi-one-dimensional material Sb2Se3: A DFT investigation of electronic and optical anisotropy

    Journal of Physics and Chemistry of Solids · 2022-12-05

    C.P. Sujith, Saji Joseph, A.K. Sneha, Thomas Mathew, Vincent Mathew

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  3. Nanoarchitectonics of Layered Metal Chalcogenides-Based Ternary Electrocatalyst for Water Splitting

    Energies · 2023-02-07

    Arunachalam Arulraj, Praveen Kumar Murugesan, C Rajkumar, Alejandra Tello Zamorano, Ramalinga Viswanathan Mangalaraja

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  4. Large optical anisotropy in quasi-one-dimensional tantalum thallium chalcogenides TaTlX3 (X = S, Se): A first-principles investigation

    Materials Chemistry and Physics · 2023-04-17

    C.P. Sujith, Saji Joseph, Thomas Mathew, Thomas Mathew, Vincent Mathew

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  5. Single metal-doped silicon (Si59X; X = Nb, Mo, Y, Zr) nanostructured as nanosensors for N-Nitrosodimethylamine (NDMA) pollutant: Intuition from computational study

    Materials Today Communications · 2023-05-24

    Ernest Chiedoziam Agwamba, Gideon E. Mathias, Hitler Louis, Onyinye Joy Ikenyirimba, Tomsmith O. Unimuke, Eze Frank Ahuekwe, Innocent Benjamin, Humphrey Nwenenda Dike, Kube T. Maxwell, Adedapo Sunday Adeyinka

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  6. A first principles characterization of electronic and optical anisotropy of quasi-one-dimensional transition metal lead sulfides PbMS3 (M = Hf, Zr)

    Physica B Condensed Matter · 2023-09-06

    C.P. Sujith, Saji Joseph, A.K. Sneha, Thomas Mathew, Vincent Mathew

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  7. Computational study of the structural, optoelectronic and thermoelectric properties of scandium-based ternary chalcogenides XScSe2 (X = Li, Rb) for applications in photovoltaic cell

    Journal of Computational Electronics · 2023-11-23

    Rabail Fatima, R.M. Arif Khalil, Muhammad Iqbal Hussain, Fayyaz Hussain

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  8. DFT analysis of the electronic, optical, phonon, elastic, and mechanical features of ternary Rb2XS3 (X = Si, Ge, Sn) chalcogenides

    Optical and Quantum Electronics · 2024-05-20

    Şule Uğur, Melek Güler, Alptuğ Özdemir, E. Güler, Gokay Ugur

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  9. DFT insight into the phase stability, optoelectronic, elastic, vibrational, and thermodynamic properties of metal chalcogenides RbKM (M = S, Se, Te) for energy harvesting technology

    Materials Science in Semiconductor Processing · 2024-08-28

    Rabail Fatima, R.M. Arif Khalil, Muhammad Iqbal Hussain, Fayyaz Hussain

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  10. DFT‐Based Investigation of Electronic, Optical, and Thermoelectric Properties of TaCu 3 X 4 (X = S, Se, Te) Chalcogenides for Optoelectronic and Energy Applications

    International Journal of Energy Research · 2025-01-01

    Issam El Bakkali, Abdelali Talbi, Mohamed Louzazni, Amina Lemnawar, Khalid Nouneh

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  11. Structural, electronic, thermoelectric, optical, and magnetocaloric properties of Mn-based chalcogenide MnAl2Te4: An Ab initio calculations and Monte Carlo simulations

    Chinese Journal of Physics · 2025-02-25

    G. Kadim, Rachid Masrour

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  12. Exploring the impact of chalcogen substitution in novel ternary chalcogenides: insight from first-principles investigation

    Indian Journal of Physics · 2025-03-12

    Abdelhay Salah Mohamed, Banat Gul, Muhammad Salman Khan, S. M. Aziz, Hijaz Ahmad, Faheem Abbas

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  13. New energy gap-refractive index relationship: A nonlinear regression analysis using python

    Next Materials · 2025-11-14

    C.P. Sujith

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  14. Comprehensive computational analysis for exploring physical properties of mechanically robust metal chalcogenides MLaS2 (M = Ag, Au): energy harvesting efficient materials

    Journal of Molecular Modeling · 2025-11-22

    R.M. Arif Khalil, Sheeza Akhtar, Muhammad Iqbal Hussain, Rabail Fatima, Fayyaz Hussain, Jamal Abdul Nasir

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  15. Strain-induced magnetic transition and exchange competition in a metallic Cr 2 SbS monolayer with high Néel temperature

    Physical Chemistry Chemical Physics · 2026-01-01

    Wanting Han, Xin Qu

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