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RESEARCH PAPER · International Journal of Modern Physics B · 2017

First-principle studies of the optoelectronic properties of ASnF3 (A = Na, K, Rb and Cs)

Imad Khan, Nasir Shehzad, Iftikhar Ahmad, Zahid Ali, S. Jalali-Asadabadi

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First-principle studies of the optoelectronic properties of ASnF3 (A = Na, K, Rb and Cs)OriginalElectronic and Optical Properties of CsSnI3−yCly (y = 0, 1, 2, 3) Perovskites: a DFT Study55Impurity induced cross luminescence in KMgCl 3 : an ab initio study7Electronic structure and optical properties of CsSnI3−yBry ( y = 0, 1, 2, 3) perovskites14First-principles study of structural and optoelectronic properties of CsSnI3−yFy (y = 0, 1, 2, 3) perovskites14Ab initio investigations of structural, elastic, electronic and optical properties of the fluoroperovskite TIXF3 (X=Ca, Cd, Hg, and Mg) compounds52Insight into pressure tunable structural, electronic and optical properties of "Equation missing" via DFT calculations61First-principles investigation of the physical properties of indium based fluoroperovskites InAF3 (A = Ca, Cd and Hg)34Understanding the influences of Mg doping on the physical properties of SrMoO3 perovskite102Elastic and Optoelectronic Properties of Cs2NaMCl6 (M = In, Tl, Sb, Bi)68Properties of RbHgF3 fluoro-perovskite under growing hydrostatic pressure from first-principles calculations15First-principal investigations of electronic, structural, elastic and optical properties of the fluoroperovskite TlLF 3 (L = Ca, Cd) compounds for optoelectronic applications61Modeling of bulk modulus of A2BX6 cubic crystals (A = K, Cs, Rb, TI, NH4; B = tetravalent cation; X = F, Cl, Br, I) using semi-empirical model16Exploring the exemplary structural, electronic, optical, and elastic nature of inorganic ternary cubic XBaF3 (X = Al and Tl) employing the accurate TB-mBJ approach62Theoretical Investigations into the Different Properties of Al-Based Fluoroperovskite AlMF3 (M = Cr, B) Compounds by the TB-MBJ Potential Method9First‐principles study on structural, electronic, elastic, mechanical, thermodynamic, and thermoelectric properties of RbSnX 3 (X = F, Cl, and Br) perovskites51Theoretical study of different aspects of Al-based fluoroperovskite AlMF3 (M = Cu, Mn) compounds using TB-MBJ potential approximation method for generation of energy32Insight into the Physical Properties of Fluoro-Perovskites Compounds of Tl-Based TlMF3 (M = Au, Ga) Compounds Studied for Energy Generation Utilizing the TB-MBJ Potential Approximation Approach8Density functionl theory study of Cs2InAgCl(6-x)Brx (x = 0–3) halide double-perovskites4DFT insights into the pressure-induced ultraviolet to visible band gap engineering of TlMgF3 cubic halide perovskites for optoelectronic applications23Insight into the structural, elastic, optoelectronic, and thermodynamic properties of GaXF3 (X = Se, Si) via density functional theory6Forecasting optical response in lieu of electronic properties of TlCaF 3 via halogen substitution for UV filtration: a DFT perspective4Study of structural, elastic, electronic, optical, magnetic and thermoelectric characteristics of Hexafluoromanganets A2MnF6 (A = Cs, Rb, K) cubic double perovskites21Bandgap Nature Transition and the Optical Properties of ABX3 (A = K, Rb; B = Sr, Ba, Ca; X = Cl, Br, I) Perovskites under Pressure20Ab-initio investigation of AGeO3 (A = Mg, Cd) perovskites: structural, elastic, and optoelectronic properties8Enhanced optoelectronic properties of perovskite type TlSrF3 under the influence of pressure: A DFT perspective4Re-designing lead-free halide perovskite RbSnF₃: structural and electronic band gap modifications induced by Indium doping using density functional theory4Modulating physical properties of ASnF3 (A = K, Rb) perovskites under pressure: Insights for enhanced optoelectronic performance via first-principles5Pressure-tunable optoelectronic and photovoltaic properties of lead-free ZnAgF3 and ZnAg(F0.5Cl0.5)3 Perovskites: A first-principles and device-level study7Unveiling the Potential of Na-based Perovskites: Effects of Halogen and Metal Substitution on Optoelectronic Properties0Holmium doping effects on the structural and functional properties of BaTiO3: Combined sol–gel and first-principles investigation4First-principles study of structural stability and physical properties of RaThX3 (X = O, S, Se) perovskites2First-principles investigation of structural, electronic, optical, and elastic properties of TlPtF3 fluoroperovskite for optoelectronic applications2First-principles analysis of X2InBiF6 (X = Na, K and Rb) fluoroperovskites for optoelectronic and photovoltaic applications1Prominent ductile entity, enhanced ultraviolet absorption, and tunable band gap of LiXF3 (X = Si, Ge, Sn and Pb) fluoroperovskites: A comprehensive DFT insights0

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  1. Electronic and Optical Properties of CsSnI3−yCly (y = 0, 1, 2, 3) Perovskites: a DFT Study

    Journal of Electronic Materials · 2018-12-19

    R. Padmavathy, A. Amudhavalli, M. Manikandan, Ratnavelu RAJESWARAPALANICHAMY, Kombiah Iyakutti, A. K. Kushwaha

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  2. Impurity induced cross luminescence in KMgCl 3 : an ab initio study

    Journal of Physics Condensed Matter · 2019-01-09

    G. Shwetha, V. Kanchana

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  3. Electronic structure and optical properties of CsSnI3−yBry ( y = 0, 1, 2, 3) perovskites

    International Journal of Modern Physics B · 2019-02-10

    R. Padmavathy, A. Amudhavalli, Ratnavelu RAJESWARAPALANICHAMY, Kombiah Iyakutti

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  4. First-principles study of structural and optoelectronic properties of CsSnI3−yFy (y = 0, 1, 2, 3) perovskites

    Indian Journal of Physics · 2019-10-04

    A. Amudhavalli, R. Padmavathy, Ratnavelu RAJESWARAPALANICHAMY, Kombiah Iyakutti

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  5. Ab initio investigations of structural, elastic, electronic and optical properties of the fluoroperovskite TIXF3 (X=Ca, Cd, Hg, and Mg) compounds

    Materials Research Express · 2019-12-03

    Sajid Ullah Khan, Shams u Zaman, Rashid Ahmad, Nasir Mehmood, Muhammad Arif, H. J. Kim

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  6. Insight into pressure tunable structural, electronic and optical properties of "Equation missing" via DFT calculations

    The European Physical Journal Plus · 2020-03-01

    Malak Azmat Ali, Rehan Ullah, Shah Murad, Sajad Ahmad Dar, Afzal Khan, Ghulam Murtaza, A. Laref

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  7. First-principles investigation of the physical properties of indium based fluoroperovskites InAF3 (A = Ca, Cd and Hg)

    Materials Science in Semiconductor Processing · 2020-08-20

    Sajid Ullah Khan, Rashid Ahmad, Nasir Mehmood, Faryal Hina, Alatf Ur Rehman, Shams u Zaman, H. J. Kim

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  8. Understanding the influences of Mg doping on the physical properties of SrMoO3 perovskite

    Results in Physics · 2020-08-29

    Khandaker Monower Hossain, Md. Zahid Hasan, Md. Lokman Ali

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  9. Elastic and Optoelectronic Properties of Cs2NaMCl6 (M = In, Tl, Sb, Bi)

    Journal of Electronic Materials · 2020-11-23

    Imad Khan, Shahab, Izaz Ul Haq, Akbar Ali, Zahid Ali, Iftikhar Ahmad

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  10. Properties of RbHgF3 fluoro-perovskite under growing hydrostatic pressure from first-principles calculations

    AIP Advances · 2021-11-01

    M. Atikur Rahman, Md. Majibul Haque Babu, Syeda Karimunnesa, Md. Ibrahim Kholil

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  11. First-principal investigations of electronic, structural, elastic and optical properties of the fluoroperovskite TlLF 3 (L = Ca, Cd) compounds for optoelectronic applications

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    Mohammad Sohail, Mudasser Husain, Nasir Rahman, Khaled Althubeiti, Merfat Algethami, Abid Ali Khan, Anwar Iqbal, Asad Ullah, Aurangzeb Khan, Rajwali Khan

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  12. Modeling of bulk modulus of A2BX6 cubic crystals (A = K, Cs, Rb, TI, NH4; B = tetravalent cation; X = F, Cl, Br, I) using semi-empirical model

    Inorganic Chemistry Communications · 2022-02-18

    Rehan Ullah, Malak Azmat Ali, Khadijah Mohammedsaleh Katubi, Norah Salem Alsaiari, Khamael Mohammed Abualnaja, Ajay Singh Verma, Ghulam Murtaza

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  13. Exploring the exemplary structural, electronic, optical, and elastic nature of inorganic ternary cubic XBaF3 (X = Al and Tl) employing the accurate TB-mBJ approach

    Semiconductor Science and Technology · 2022-05-05

    Mudasser Husain, Nasir Rahman, Rajwali Khan, Mohammad Sohail, Abid Ali Khan, Hosam O. Elansary, Tarek K. Zin El‐Abedin, Eman A. Mahmoud, Shaimaa A. M. Abdelmohsen, Aurangzeb Khan

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  14. Theoretical Investigations into the Different Properties of Al-Based Fluoroperovskite AlMF3 (M = Cr, B) Compounds by the TB-MBJ Potential Method

    Materials · 2022-08-28

    Hukam Khan, Mohammad Sohail, Rajwali Khan, Nasir Raman, Asad Ullah, Aurangzeb Khan, Abed Alataway, Ahmed Zakaria Dewidar, Hosam O. Elansary, Kowiyou Yessoufou

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  15. First‐principles study on structural, electronic, elastic, mechanical, thermodynamic, and thermoelectric properties of RbSnX 3 (X = F, Cl, and Br) perovskites

    International Journal of Energy Research · 2022-09-05

    Preeti Kumari, Ramesh Sharma, Umesh Kumar Lilhore, R. Khenata, Vipul Srivastava

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  16. Theoretical study of different aspects of Al-based fluoroperovskite AlMF3 (M = Cu, Mn) compounds using TB-MBJ potential approximation method for generation of energy

    Results in Physics · 2022-09-19

    Hukam Khan, Mohammad Sohail, Nasir Rahman, Rajwali Khan, Asad Ullah, Mudassir Hussain, Aurangzeb Khan, Hosameldin Helmy Hegazy

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  17. Insight into the Physical Properties of Fluoro-Perovskites Compounds of Tl-Based TlMF3 (M = Au, Ga) Compounds Studied for Energy Generation Utilizing the TB-MBJ Potential Approximation Approach

    Materials · 2023-01-10

    Hukam Khan, Mohammad Sohail, Muhammad Shoaib Arif, Kamaleldin Abodayeh

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  18. Density functionl theory study of Cs2InAgCl(6-x)Brx (x = 0–3) halide double-perovskites

    Computational Condensed Matter · 2023-06-26

    Mojtaba Mahmoudzadeh Pirvahshi, Morteza Izadifard, Mohammad Ebrahim Ghazi, Nasser Shahtahmassebi

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  19. DFT insights into the pressure-induced ultraviolet to visible band gap engineering of TlMgF3 cubic halide perovskites for optoelectronic applications

    Journal of Physics and Chemistry of Solids · 2024-04-08

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  20. Insight into the structural, elastic, optoelectronic, and thermodynamic properties of GaXF3 (X = Se, Si) via density functional theory

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  21. Forecasting optical response in lieu of electronic properties of TlCaF 3 via halogen substitution for UV filtration: a DFT perspective

    Molecular Simulation · 2024-05-16

    Tayyab Naseer, I. Zeba, Shafaq Arif, Fakiha Gulzar, S.S.A. Gillani

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  22. Study of structural, elastic, electronic, optical, magnetic and thermoelectric characteristics of Hexafluoromanganets A2MnF6 (A = Cs, Rb, K) cubic double perovskites

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  23. Bandgap Nature Transition and the Optical Properties of ABX3 (A = K, Rb; B = Sr, Ba, Ca; X = Cl, Br, I) Perovskites under Pressure

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  25. Enhanced optoelectronic properties of perovskite type TlSrF3 under the influence of pressure: A DFT perspective

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  27. Modulating physical properties of ASnF3 (A = K, Rb) perovskites under pressure: Insights for enhanced optoelectronic performance via first-principles

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  28. Pressure-tunable optoelectronic and photovoltaic properties of lead-free ZnAgF3 and ZnAg(F0.5Cl0.5)3 Perovskites: A first-principles and device-level study

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  29. Unveiling the Potential of Na-based Perovskites: Effects of Halogen and Metal Substitution on Optoelectronic Properties

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  30. Holmium doping effects on the structural and functional properties of BaTiO3: Combined sol–gel and first-principles investigation

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  31. First-principles study of structural stability and physical properties of RaThX3 (X = O, S, Se) perovskites

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