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RESEARCH PAPER · Materials Chemistry and Physics · 2021

Comprehensive ab-initio calculations of AlNiX (X = P, As and Sb) half-Heusler compounds: Stabilities and applications as green energy resources

Peeyush Kumar Kamlesh, Rohit Agrawal, Upasana Rani, Ajay Singh Verma

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Comprehensive ab-initio calculations of AlNiX (X = P, As and Sb) half-Heusler compounds: Stabilities and applications as green energy resourcesOriginalNowotny-Juza phase KBeX (X = N, P, As, Sb, and Bi) half-Heusler compounds: applicability in photovoltaics and thermoelectric generators45Alkaline earth based antiperovskite AsPX 3 (X = Mg, Ca, and Sr) materials for energy conversion efficient and thermoelectric applications47Progress in theoretical study of lead-free halide double perovskite Na2AgSbX6 (X = F, Cl, Br, and I) thermoelectric materials136Highly efficient and stable Ra2LaNbO6 double perovskite for energy conversion device applications49Computational investigation of inverse perovskite SbPX3 (X = Mg, Ca, and Sr) structured materials with applicability in green energy resources42Optoelectronic and thermoelectric properties of LiCuM (M=S, Se and Te) half-Heuslers: insights first principle calculations7Ab-Initio Calculations of Structural, Optoelectronic, Thermoelectric, and Thermodynamic Properties of Mixed-Halide Perovskites RbPbBr 3−x I x (x = 0 to 3): Applicable in Renewable Energy Devices68Ab initio investigation of structural, elastic, and thermodynamic characteristics of tetragonal XAgO compounds (X = Li, Na, K, Rb)30Electronic structure, theoretical power conversion efficiency, and thermoelectric properties of bismuth-based alkaline earth antiperovskites54Thermoelectric performance of cadmium-based LiCdX (X = N, P, As, Sb and Bi)-filled tetrahedral semiconductors: applications in green energy resources44A newly proposed full Heusler alloy Ir2VZ(Z=Sn, In) suitable for high-temperature thermoelectric applications: A DFT approach19Modeling and simulation of multifaceted properties of X2NaIO6 (X = Ca and Sr) double perovskite oxides for advanced technological applications75Thermoelectric and Optical Properties of Half–Heusler Compounds RbYX (X = Si, Ge): a First Principle Study1Exploring properties of organometallic double perovskite (CH3NH3)2AgInCl6: A novel material for energy conversion devices63Mechanical, electronic and dynamical properties of T2-Al2MgC2 under pressure1Rare earth-based oxides double perovskites A2NiMnO6 (A= La and gd): Applications in magneto-caloric, photo-catalytic and thermoelectric devices77Probing the thermoelectric and optical performance of half-Heusler PtZrX (X = Si, Ge) semiconductors: a first principles investigation36First principle study of structural, electronic, optical, and thermoelectric properties of Zr1-x MxNiSn (M = Ta, Nb and x = 0.25, 0.5, 0.75) half Heusler compounds: Green energy applications10A new candidate for optoelectronic device applications: CoTiX (X: P, As, Sb) half-heusler compounds24DFT Studies on Electronic, Elastic, Thermoelectric and Optical Properties of New Half-Heusler XRhZ (X = V, Nb and Z = Si, Ge) Semiconductors19Electro-optic and transport properties with stability parameters of cubic KMgX (X = P, As, Sb, and Bi) half-Heusler materials: Appropriate for green energy applications42Computational investigation of the fundamental physical properties of lead-free halide double perovskite Rb2NaCoX6 (X = Cl, Br, and I) materials: Potential prospects for sustainable energy74An Ab-initio Investigation of LiBeX (X = Sb, Bi) Semiconductors For Opto-electronic Applications1Physical properties and power conversion efficiency of SrZrX3 (X=S and Se) chalcogenide perovskite solar cell50Tailoring the optoelectronic properties of MoS2 for broadband photodetection: Showcasing an Ab-into study involving the quasi-particle correction within the Green’s function-based approximation4First principles study of structural, electronic, optical and thermoelectric properties of Ag3XY2 (X = Cu, Cd, Zn: Y Se, Te)6A comprehensive computational investigation on the physical properties of the chalcogenide ternary Y2ZnX4 (Y = In, Ga; X = S, Se) compounds3Comprehensive theoretical investigation of NaAlX (X=C, Si and Ge) half-Heusler compounds: Unveiling the multifaceted properties for advanced applications45Pressure effect on the structural, electronic, elastic, thermodynamic and optical properties of LiZnZ (Z = N, P, and As) Li-based half-Heusler6Exploring the multifaceted properties: structural, electronic, magnetic, mechanical, thermodynamic, transport, and optical characteristics of rhodium-based half-Heusler alloys34Enhanced optoelectronic and thermoelectric properties of half Heusler compounds KXSb (X = Be, Mg, Ca and Sr): A first principle study12Unveiling half-metallic, thermoelectric and optoelectronic behavior of the new Heusler alloy RbCrZ (Z = Si, Ge): a DFT perspective6Exploring the Physical Properties of LiBeX (X = Sb, Bi) Compounds via Ab Initio Approach2Deciphering dimensional transition effects in Bi2Se3 and Bi2Te3 topological insulators17Theoretical Insight on the Structural, Electronic, Elastic, Optical and Vibrational Properties of Ligasi Half-Heusler Crystal for Ground State and Under Pressure1Investigation of a potential photovoltaic absorber based on first principles spectroscopic screening of chalcogenide perovskites: CaZrX3 (X = S, Se)43Insights into structural stability and thermal energy conversion into electrical properties of Mg3X2 (X = P, As, and Sb) compounds: A first-principles study21Bridging current and future innovations to unlock the potential of multifunctional materials for sustainable energy applications28First‐Principles Calculations to Investigate Structural, Electronic, Mechanical, Optical, and Magnetic Properties of RhNbSb Half‐Heusler Compound3Ab initio investigation of structural, electrical, optical, and thermoelectric properties of the half-Heusler alloy MnTiAs6The effect of phonon-phonon interaction in Ta based Heusler alloys for accurate phonon transport properties5DFT investigation of geometrical, vibrational, elastic, electronic, optical, and thermoelectric properties of aluminum pnictogens compounds1First-principle investigation of optoelectronic and thermoelectric properties in XYGe (X = Li, K) half-Heusler compounds at different exchange correlation functional1Computational investigation of CaZnGe and CaZnSn half-heusler compounds: Potential candidates for thermoelectric devices28Theoretical prediction of electronic and thermal transport properties of the double half-Heusler compounds X 2 FeNiSn 2 ( X = Ta , Nb , V )6Theoretical Insights into the Stability, Electronic, Optical, and Thermoelectric Properties of Inorganic Lead-Free $\text{AZnX}_{3}$ (A = K, Rb; X = Cl, Br) Halides Perovskites for Solar Cell Applications9Additively manufactured TiNiSn-based half-Heusler compounds enabled by in situ crack healing2Revealing novel SrO monolayer: A high-performance thermoelectric and optoelectronic material for sustainable energy conversion5Computational investigation of X3BiN (X = Mg, Ca, Sr) anti-perovskites: Highly efficient thermo-electric materials in focus1Rh 2 XAl Heusler Alloys: First-Principles Insights into Exceptional Mechanical and Optical Behaviors0First-principles study of metallic full-heusler compound Ac2MgGa as a promising contact electrode for thermoelectric devices and energy applications2Ab initio study of mechanical and functional properties of novel CaZnC and CaZnSi half-Heusler materials11Ab initio investigation of structural, electronic, mechanical, thermoelectric, and optical properties of laLiX (X = Si, ge) half-Heusler compounds0Enhanced optoelectronic, mechanical, and thermoelectric activities of double perovskite Ba2NbRhO6 under hydrostatic pressures0Investigation of structural, electronic, optical, thermoelectric, and stability properties of Na2AgInX6 (X = F, Cl, Br and I) halide double perovskites5Advanced single-leg thermoelectric efficiency and optoelectronic response in quaternary Heusler alloys0

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  1. Nowotny-Juza phase KBeX (X = N, P, As, Sb, and Bi) half-Heusler compounds: applicability in photovoltaics and thermoelectric generators

    Journal of Molecular Modeling · 2022-12-27

    Pallavi Verma, Chandravir Singh, Peeyush Kumar Kamlesh, Kulwinder Kaur, Ajay Singh Verma

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  2. Alkaline earth based antiperovskite AsPX 3 (X = Mg, Ca, and Sr) materials for energy conversion efficient and thermoelectric applications

    Physica Scripta · 2023-05-24

    Upasana Rani, Peeyush Kumar Kamlesh, Tarun Kumar Joshi, S.C. Sharma, Rajeev Gupta, Samah Al‐Qaisi, Ajay Singh Verma

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  3. Progress in theoretical study of lead-free halide double perovskite Na2AgSbX6 (X = F, Cl, Br, and I) thermoelectric materials

    Journal of Molecular Modeling · 2023-06-01

    Sunita Kumari, Peeyush Kumar Kamlesh, Lalit Kumari, Sudhir Kumar, Sarita Kumari, Rashmi Singh, Rajeev Gupta, M.S. Chauhan, Upasana Rani, Ajay Singh Verma

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  4. Highly efficient and stable Ra2LaNbO6 double perovskite for energy conversion device applications

    Materials Science for Energy Technologies · 2023-07-18

    Jitendra Kumar Bairwa, Peeyush Kumar Kamlesh, Upasana Rani, Rashmi Singh, Rajeev Gupta, Sarita Kumari, Tanuj Kumar, Ajay Singh Verma

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  5. Computational investigation of inverse perovskite SbPX3 (X = Mg, Ca, and Sr) structured materials with applicability in green energy resources

    Computational Condensed Matter · 2023-07-25

    Upasana Rani, Peeyush Kumar Kamlesh, Tarun Kumar Joshi, Rashmi Singh, S.C. Sharma, Rajeev Gupta, Tanuj Kumar, Ajay Singh Verma

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  6. Optoelectronic and thermoelectric properties of LiCuM (M=S, Se and Te) half-Heuslers: insights first principle calculations

    Physica Scripta · 2023-07-26

    Abdelouahid Azouaoui, Amine Harbi, Y. Toual, S. Mouchou, M. Moutaabbid, Ahmed Hourmatallah, Najib Benzakour, Khalid Bouslykhane

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  7. Ab-Initio Calculations of Structural, Optoelectronic, Thermoelectric, and Thermodynamic Properties of Mixed-Halide Perovskites RbPbBr 3−x I x (x = 0 to 3): Applicable in Renewable Energy Devices

    ECS Journal of Solid State Science and Technology · 2023-08-01

    Monika Rani, Peeyush Kumar Kamlesh, Sunil Kumawat, Anuradha Anuradha, Upasana Rani, Gunjan Arora, Ajay Singh Verma

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  8. Ab initio investigation of structural, elastic, and thermodynamic characteristics of tetragonal XAgO compounds (X = Li, Na, K, Rb)

    Physica Scripta · 2023-09-21

    Djamel Allali, Rabie Amari, Abdelmadjid Bouhemadou, Ammar Boukhari, Bahri DEGHFEL, Saber Sâad Essaoud, Saad Bin-Omran, Missoum Radjai, R. Khenata, Yarub Al-Douri

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  9. Electronic structure, theoretical power conversion efficiency, and thermoelectric properties of bismuth-based alkaline earth antiperovskites

    Journal of Molecular Modeling · 2023-09-30

    Upasana Rani, Peeyush Kumar Kamlesh, Tarun Kumar Joshi, Rashmi Singh, Samah Al‐Qaisi, Rajeev Gupta, Tanuj Kumar, Ajay Singh Verma

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  10. Thermoelectric performance of cadmium-based LiCdX (X = N, P, As, Sb and Bi)-filled tetrahedral semiconductors: applications in green energy resources

    Pramana · 2023-10-10

    Pallavi Pallavi, Chandravir Singh, Peeyush Kumar Kamlesh, Rajeev Gupta, Ajay Singh Verma

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  11. A newly proposed full Heusler alloy Ir2VZ(Z=Sn, In) suitable for high-temperature thermoelectric applications: A DFT approach

    Modern Physics Letters B · 2023-10-13

    Shyam L. Gupta, Sumit Kumar, Anupam, Samjeet Singh Thakur, Sanjay Panwar, Diwaker

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  12. Modeling and simulation of multifaceted properties of X2NaIO6 (X = Ca and Sr) double perovskite oxides for advanced technological applications

    Journal of Molecular Modeling · 2023-11-17

    Jitendra Kumar Bairwa, Monika Rani, Peeyush Kumar Kamlesh, Rashmi Singh, Upasana Rani, Samah Al‐Qaisi, Tanuj Kumar, Sarita Kumari, Ajay Singh Verma

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  13. Thermoelectric and Optical Properties of Half–Heusler Compounds RbYX (X = Si, Ge): a First Principle Study

    Springer Proceedings in Materials · 2023-11-20

    Dinesh Kumar, Prakash Chand

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  14. Exploring properties of organometallic double perovskite (CH3NH3)2AgInCl6: A novel material for energy conversion devices

    Modern Physics Letters B · 2023-12-12

    Upasana Rani, Peeyush Kumar Kamlesh, Rashmi Singh, Tanuj Kumar, Rajeev Gupta, Samah Al‐Qaisi, Kulwinder Kaur, Ajay Singh Verma

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  15. Mechanical, electronic and dynamical properties of T2-Al2MgC2 under pressure

    Modern Physics Letters B · 2023-12-12

    Haiying Wu, Yahong Chen, Xiangyu Han, Pengfei Yin, Zi‐Jiang Liu

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  16. Rare earth-based oxides double perovskites A2NiMnO6 (A= La and gd): Applications in magneto-caloric, photo-catalytic and thermoelectric devices

    Physica B Condensed Matter · 2023-12-26

    Monika Rani, Peeyush Kumar Kamlesh, Sunil Kumawat, Anuradha, Upasana Rani, Gunjan Arora, Ajay Singh Verma

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  17. Probing the thermoelectric and optical performance of half-Heusler PtZrX (X = Si, Ge) semiconductors: a first principles investigation

    Materials Advances · 2024-01-01

    Bharti Gurunani, Dinesh C. Gupta

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  18. First principle study of structural, electronic, optical, and thermoelectric properties of Zr1-x MxNiSn (M = Ta, Nb and x = 0.25, 0.5, 0.75) half Heusler compounds: Green energy applications

    Physica B Condensed Matter · 2024-02-18

    Dinesh Kumar, Prakash Chand

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  19. A new candidate for optoelectronic device applications: CoTiX (X: P, As, Sb) half-heusler compounds

    Physica B Condensed Matter · 2024-02-23

    İlknur Kars Durukan, Yasemin Oztekin Ciftci, Hatice Tekin

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  20. DFT Studies on Electronic, Elastic, Thermoelectric and Optical Properties of New Half-Heusler XRhZ (X = V, Nb and Z = Si, Ge) Semiconductors

    East European Journal of Physics · 2024-03-05

    Bendehiba Sid Ahmed, Besbes Anissa, Djelti Radouan, Najwa Al Bouzieh, İlknur Kars Durukan, Noureddine Amrane

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  21. Electro-optic and transport properties with stability parameters of cubic KMgX (X = P, As, Sb, and Bi) half-Heusler materials: Appropriate for green energy applications

    Modern Physics Letters B · 2024-03-12

    Ghanshyam Lal Menaria, Upasana Rani, Peeyush Kumar Kamlesh, Rashmi Singh, Monika Rani, Nihal Singh, Dinesh C. Sharma, Ajay Singh Verma

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  22. Computational investigation of the fundamental physical properties of lead-free halide double perovskite Rb2NaCoX6 (X = Cl, Br, and I) materials: Potential prospects for sustainable energy

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    Sunita Kumari, Upasana Rani, Monika Rani, Rashmi Singh, Peeyush Kumar Kamlesh, Sarita Kumari, Tanuj Kumar, Ajay Singh Verma

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  23. An Ab-initio Investigation of LiBeX (X = Sb, Bi) Semiconductors For Opto-electronic Applications

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  24. Physical properties and power conversion efficiency of SrZrX3 (X=S and Se) chalcogenide perovskite solar cell

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  25. Tailoring the optoelectronic properties of MoS2 for broadband photodetection: Showcasing an Ab-into study involving the quasi-particle correction within the Green’s function-based approximation

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    Shehu Aminu Yamusa, A. Shaari, Norah A. M. Alsaif, Najeh Rekik, Abdullah Alshehab, Razif Razali, Ibrahim Isah

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  26. First principles study of structural, electronic, optical and thermoelectric properties of Ag3XY2 (X = Cu, Cd, Zn: Y Se, Te)

    Solid State Sciences · 2024-05-08

    Fahad Ali Khan, M. Usman Saeed, M. Usman Saeed, Uzair Ali Khan, Hosam O. Elansary, Ahmed Zakaria Dewidar, Aziz-Ur-Rahim Bacha, Yasir Saeed

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  27. A comprehensive computational investigation on the physical properties of the chalcogenide ternary Y2ZnX4 (Y = In, Ga; X = S, Se) compounds

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    Y. Asadi, Shahram Yalameha, Zahra Nourbakhsh

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  28. Comprehensive theoretical investigation of NaAlX (X=C, Si and Ge) half-Heusler compounds: Unveiling the multifaceted properties for advanced applications

    International Journal of Modern Physics B · 2024-05-14

    Ghanshyam Lal Menaria, Upasana Rani, Peeyush Kumar Kamlesh, Monika Rani, Nihal Singh, Dinesh C. Sharma, Ajay Singh Verma

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  29. Pressure effect on the structural, electronic, elastic, thermodynamic and optical properties of LiZnZ (Z = N, P, and As) Li-based half-Heusler

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    Y. Toual, S. Mouchou, Abdelouahid Azouaoui, Ahmed Hourmatallah, Khalid Bouslykhane, Najib Benzakour

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  30. Exploring the multifaceted properties: structural, electronic, magnetic, mechanical, thermodynamic, transport, and optical characteristics of rhodium-based half-Heusler alloys

    Journal of Materials Science · 2024-07-01

    Bharti Gurunani, Dinesh C. Gupta

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  31. Enhanced optoelectronic and thermoelectric properties of half Heusler compounds KXSb (X = Be, Mg, Ca and Sr): A first principle study

    Journal of Physics and Chemistry of Solids · 2024-09-18

    Prakash Chand, Dinesh Kumar, Lalit Mohan

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  32. Unveiling half-metallic, thermoelectric and optoelectronic behavior of the new Heusler alloy RbCrZ (Z = Si, Ge): a DFT perspective

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  33. Exploring the Physical Properties of LiBeX (X = Sb, Bi) Compounds via Ab Initio Approach

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  34. Deciphering dimensional transition effects in Bi2Se3 and Bi2Te3 topological insulators

    Materials Science in Semiconductor Processing · 2024-10-28

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  35. Theoretical Insight on the Structural, Electronic, Elastic, Optical and Vibrational Properties of Ligasi Half-Heusler Crystal for Ground State and Under Pressure

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  36. Investigation of a potential photovoltaic absorber based on first principles spectroscopic screening of chalcogenide perovskites: CaZrX3 (X = S, Se)

    Journal of Computational Electronics · 2024-12-03

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  37. Insights into structural stability and thermal energy conversion into electrical properties of Mg3X2 (X = P, As, and Sb) compounds: A first-principles study

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  38. Bridging current and future innovations to unlock the potential of multifunctional materials for sustainable energy applications

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  39. First‐Principles Calculations to Investigate Structural, Electronic, Mechanical, Optical, and Magnetic Properties of RhNbSb Half‐Heusler Compound

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  40. Ab initio investigation of structural, electrical, optical, and thermoelectric properties of the half-Heusler alloy MnTiAs

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  41. The effect of phonon-phonon interaction in Ta based Heusler alloys for accurate phonon transport properties

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  42. DFT investigation of geometrical, vibrational, elastic, electronic, optical, and thermoelectric properties of aluminum pnictogens compounds

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  43. First-principle investigation of optoelectronic and thermoelectric properties in XYGe (X = Li, K) half-Heusler compounds at different exchange correlation functional

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  44. Computational investigation of CaZnGe and CaZnSn half-heusler compounds: Potential candidates for thermoelectric devices

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  45. Theoretical prediction of electronic and thermal transport properties of the double half-Heusler compounds X 2 FeNiSn 2 ( X = Ta , Nb , V )

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  46. Theoretical Insights into the Stability, Electronic, Optical, and Thermoelectric Properties of Inorganic Lead-Free $$\text{AZnX}_{3}$$ (A = K, Rb; X = Cl, Br) Halides Perovskites for Solar Cell Applications

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  47. Additively manufactured TiNiSn-based half-Heusler compounds enabled by in situ crack healing

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  48. Revealing novel SrO monolayer: A high-performance thermoelectric and optoelectronic material for sustainable energy conversion

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  50. Rh 2 XAl Heusler Alloys: First-Principles Insights into Exceptional Mechanical and Optical Behaviors

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