Forecasting optical response in lieu of electronic properties of TlCaF₃ via halogen substitution for UV filtration: a DFT perspective

References

• Nadeem J, Kiran Z, Zeba I, et al. A detailed computational study to investigate the influence of metals (Bi, Sn, Tl) substitution on phase transition, electronic band structure and their implications on optical, elastic, anisotropic and mechanical properties of PbHfO3. Opt Quantum Electron. 2023;55(1):45. doi: 10.1007/s11082-022-04305-3
   Web of Science ®Google Scholar
• Nishimatsu T, Terakubo N, Mizuseki H, et al. Band structures of perovskite-like fluorides for vacuum-ultraviolet-transparent lens materials. Jpn J Appl Phys. 2002;41(4A):L365. doi: 10.1143/JJAP.41.L365
   Web of Science ®Google Scholar
• Hoshina T. 5d-level energies of Ce3+ and the crystalline environment. I. Fluoride compounds. J Phys Soc Jpn. 1980;48(4):1261–1268. doi: 10.1143/JPSJ.48.1261
   Google Scholar
• Dotzler C, Williams GVM, Edgar A. RbCdF3: Mn2+: a potential ultraviolet dosimeter material. Appl Phys Lett. 2007;91(18):36–39. doi: 10.1063/1.2805072
   Web of Science ®Google Scholar
• Khan S, Zaman SU, Ahmad R, et al. Ab initio investigations of structural, elastic, electronic and optical properties of the fluoroperovskite TIXF3 (X = Ca, Cd, Hg, and Mg) compounds. Mater Res Express. 2019;6(12):125923. doi: 10.1088/2053-1591/ab5e37
   Web of Science ®Google Scholar
• Vaitheeswaran G, Kanchana V, Kumar RS, et al. High-pressure structural, elastic, and electronic properties of the scintillator host material KMgF3. Phys Rev B. 2007;76(1):014107. doi: 10.1103/PhysRevB.76.014107
   Web of Science ®Google Scholar
• Korba SA, Meradji H, Ghemid S, et al. First principles calculations of structural, electronic and optical properties of BaLiF3. Comput Mater Sci. 2009;44(4):1265–1271. doi: 10.1016/j.commatsci.2008.08.012
   Web of Science ®Google Scholar
• Furetta C, Santopietro F, Sanipoli C, et al. Thermoluminescent (TL) properties of the perovskite KMgF3 activated by Ce and Er impurities. Appl Radiat Isot. 2001;55(4):533–542. doi: 10.1016/S0969-8043(01)00085-9
   PubMed Web of Science ®Google Scholar
• Selmani Y, Labrim H, Ziti S, et al. Electronic, optical and thermoelectric properties of the CsMF3 (M=Si or Ge) fluoro-perovskites. Comput Condens Matter. 2022;32:e00699. doi: 10.1016/j.cocom.2022.e00699
   Web of Science ®Google Scholar
• Erum N, Iqbal MA. Effect of hydrostatic pressure on physical properties of strontium based fluoroperovskites for novel applications. Mater Res Express. 2018;5(2):025904. doi: 10.1088/2053-1591/aaad5c
   Web of Science ®Google Scholar
• Mubarak AA. Ab initio study of the structural, electronic and optical properties of the fluoropervskite SrXF3 (X=Li, Na, K and Rb) compounds. Comput Mater Sci. 2014;81:478–482. doi: 10.1016/j.commatsci.2013.08.055
   Web of Science ®Google Scholar
• Arora G, Sharma M. Study of KCaF3 and CsCaF3 using hybrids density functionals. Mater Today Proc. 2020;29:267–274. doi: 10.1016/j.matpr.2020.07.272
   Google Scholar
• Murtaza G, Sadique G, Aliabad HR, et al. First principles study of cubic perovskites: AgTF3 (T=Mg, Zn). Phys B Condens Matter. 2011;406(24):4584–4589. doi: 10.1016/j.physb.2011.09.026
   Web of Science ®Google Scholar
• Khan I, Shehzad N, Ahmad I, et al. First-principle studies of the optoelectronic properties of ASnF3 (A = Na, K, Rb and Cs). Int J Mod Phys B. 2017;31(21):1750148. doi: 10.1142/S021797921750148X
   Web of Science ®Google Scholar
• Bouhmaidi S, Pingak RK, Azouaoui A, et al. Ab initio study of structural, elastic, electronic, optical and thermoelectric properties of cubic Ge-based fluoroperovskites AGeF3 (A=K, Rb and Fr). Solid State Commun. 2023;369:115206. doi: 10.1016/j.ssc.2023.115206
   Web of Science ®Google Scholar
• Pingak RK, Bouhmaidi S, Setti L, et al. Structural, electronic, elastic, and optical properties of cubic BaLiX 3 (X=F, Cl, Br, or I) perovskites: an ab-initio DFT study. Indones J Chem. 2023;23(3):843–862. doi: 10.22146/ijc.83261.
   Web of Science ®Google Scholar
• Pingak RK. A DFT study of structural and electronic properties of cubic thallium based fluoroperovskites TlBF3 (BGe, Sn, Pb, Zn, Cd, Hg, Mg, Ca, Sr, Ba). Comput Condens Matter. 2022;33:e00747. doi: 10.1016/j.cocom.2022.e00747ee
   Web of Science ®Google Scholar
• Sohail M, Husain M, Rahman N, et al. First-principal investigations of electronic, structural, elastic and optical properties of the fluoroperovskite TlLF3(L=Ca, Cd) compounds for optoelectronic applications. RSC Adv. 2022;12(12):7002–7008. doi: 10.1039/D2RA00464J
   PubMed Web of Science ®Google Scholar
• Cheriet A, Lagoun B, Halit M, et al. First-principles study of structural, electronic, optical and elastic properties of cadmium based fluoro-perovskite MCdF3 (M=Rb, Tl). Solid State Phenom. 2019;297:173–186. doi: 10.4028/www.scientific.net/SSP.297.173
   Google Scholar
• Ilyas I, Zafar AA, Ullah HMN, et al. Pressure-induced elastic, mechanical and opto-electronic response of RbCdF3: a comprehensive computational approach. J Phys Chem Solids. 2022;165:110642. doi: 10.1016/j.jpcs.2022.110642
   Web of Science ®Google Scholar
• Gillani SSA, Fatima N, Zeba I, et al. Static isotropic pressure induced ultra-wide band gap response of NaCaF3 fluoro-perovskite and its repercussions on optical properties: ab initio calculation. Mol Simul. 2021;47(18):1549–1557. doi: 10.1080/08927022.2021.1992406
   Web of Science ®Google Scholar
• Rizwan M, Zeba I, Shakil M, et al. Electronic, structural and optical properties of BaTiO3 doped with lanthanum (La): insight from DFT calculation. Optik (Stuttg). 2020;211:164611. doi: 10.1016/j.ijleo.2020.164611
   Web of Science ®Google Scholar
• Rizwan M, Usman Z, Shakil M, et al. Electronic and optical behaviour of lanthanum doped CaTiO3 perovskite. Mater Res Express. 2020;7(1):015920. doi: 10.1088/2053-1591/ab6802
   Web of Science ®Google Scholar
• Khattak SA, Abohashrh M, Ahmad I, et al. Investigation of structural, mechanical, optoelectronic, and thermoelectric properties of BaXF3 (X=Co, Ir) fluoro-perovskites: promising materials for optoelectronic and thermoelectric applications. ACS Omega. 2023;8(6):5274–5284. doi: 10.1021/acsomega.2c05845
   PubMed Web of Science ®Google Scholar
• Tahir FT, Husain M, Sfina N, et al. Probing the physical properties for prospective high energy applications of QMnF 3 (Q=Ga, In) halide perovskites compounds employing the framework of density functional theory. RSC Adv. 2023;13(27):18788–18798. doi: 10.1039/D3RA02878J
   PubMed Web of Science ®Google Scholar
• Jiao Y, Yi S, Wang H, et al. Strain engineering of metal halide perovskites on coupling anisotropic behaviors. Adv Funct Mater. 2021;31(4):2006243. doi: 10.1002/adfm.202006243
   Web of Science ®Google Scholar
• Gillani SSA, Awais M, Atif M, et al. Computational investigation to explore the effects of metals (Mg, Ca, Sr) doping on phase transition, electronic band structure and their repercussions on optical, elastic and mechanical properties of BaThO3. Phys Scr. 2023;98(1):015814. doi: 10.1088/1402-4896/aca6af
   Web of Science ®Google Scholar
• Gillani SSA, Ali MN, Hussain T, et al. Cubic to tetragonal structural phase transformation in NaNbO3 with peculiar Mg and Ca doping and its repercussions on optoelectronic properties. Optik (Stuttg). 2021;247:168017. doi: 10.1016/j.ijleo.2021.168017
   Web of Science ®Google Scholar
• Rafique MD, Awais M, Gulzar F, et al. First principles computation of insulator–semiconductor–metal transition and its impact on structural, elastic, mechanical, anisotropic and optical properties of CsSrF3 under systematic static isotropic pressure. Mol Simul. 2023;49(5):453–471. doi: 10.1080/08927022.2023.2165127
   Web of Science ®Google Scholar
• Pingak RK, Johannes AZ, Hauwali NUJ, et al. Lead-free perovskites TlGeClxBr3-x (x = 0, 1, 2, 3) as promising materials for solar cell application: a DFT study. J Phys Conf Ser. 2023, November;2623(1):012002.
   Google Scholar
• Pingak RK, Harbi A, Moutaabbid M, et al. Lead-free perovskites InSnX3 (X=Cl, Br, I) for solar cell applications: a DFT study on the mechanical, optoelectronic, and thermoelectric properties. Mater Res Express. 2023;10(9):095507. doi: 10.1088/2053-1591/acf984
   Web of Science ®Google Scholar
• Pingak RK, Bouhmaidi S, Harbi A, et al. A DFT investigation of lead-free TlSnX 3 (X=Cl, Br, or I) perovskites for potential applications in solar cells and thermoelectric devices. RSC Adv. 2023;13(48):33875–33886. doi: 10.1039/D3RA06685A
   PubMed Web of Science ®Google Scholar
• Yakobson GG, Akhmetova NE. Alkali metal fluorides in organic synthesis. Synthesis. 1983;03:169–184.
   Google Scholar
• Arif M, Reshak AH, Zaman SU, et al. Density functional theory based study of the physical properties of cesium based cubic halide perovskites CsHgX3 (X═ F and Cl). Int J Energy Res. 2022;46(3):2467–2476. doi: 10.1002/er.7321
   Web of Science ®Google Scholar
• Jehan A, Husain M, Sfina N, et al. First-principles calculations to investigate structural, elastic, electronic, and optical properties of XSrCl3 (X=Li, Na). Optik. 2023;287:171088. doi: 10.1016/j.ijleo.2023.171088
   Google Scholar
• Du XP, Wang YX, Lo VC. Investigation of tetragonal ReN2 and WN2 with high shear moduli from first-principles calculations. Phys Lett A. 2010;374(25):2569–2574. doi: 10.1016/j.physleta.2010.04.020
   Web of Science ®Google Scholar
• Guechi N, Bouhemadou A, Khenata R, et al. Structural, elastic, electronic and optical properties of the newly synthesized monoclinic Zintl phase BaIn2P2. Solid State Sci. 2014;29:12–23. doi: 10.1016/j.solidstatesciences.2014.01.001
   Web of Science ®Google Scholar
• Rahman N, Husain M, Yang J, et al. First principle study of structural, electronic, optical and mechanical properties of cubic fluoro-perovskites:(CdXF3, X=Y, Bi). Eur Phys J Plus. 2021;136(3):1–11.
   Web of Science ®Google Scholar
• Vaitheeswaran G, Kanchana V, Kumar RS, et al. High-pressure structural study of fluoro-perovskite CsCdF 3 up to 60 GPa: a combined experimental and theoretical study. Phys Rev B. 2010;81(7):075105. doi: 10.1103/PhysRevB.81.075105
   Web of Science ®Google Scholar
• Voigt W. Lehrbuch der Kristallphysik. Leipzig: Taubner Advances in Earth Science 01; 1928.
   Google Scholar
• Reuß A. Berechnung der fließgrenze von mischkristallen auf grund der plastizitätsbedingung für einkristalle. ZAMM-J Appl Math Mech/Z Angew Math Mech. 1929;9(1):49–58. doi: 10.1002/zamm.19290090104
   Google Scholar
• Hill R. The elastic behaviour of a crystalline aggregate. Proc Phys Soc Sect A. 1952;65(5):349. doi: 10.1088/0370-1298/65/5/307
   Web of Science ®Google Scholar
• Dong H, Chen C, Wang S, et al. Elastic properties of tetragonal BiFeO3 from first-principles calculations. Appl Phys Lett. 2013;102(18). doi: 10.1063/1.4804641
   Web of Science ®Google Scholar
• Hossain MM, Ali MA, Uddin MM, et al. Origin of high hardness and optoelectronic and thermo-physical properties of boron-rich compounds B6X (X = S, Se): a comprehensive study via DFT approach. J Appl Phys. 2021;129(17):175109. doi: 10.1063/5.0047139
   Web of Science ®Google Scholar
• Husain M, Rahman N, Khan R, et al. Structural, electronic, elastic, and magnetic properties of NaQF3 (Q=ag, Pb, Rh, and Ru) flouroperovskites: a first-principle outcomes. Int J Energy Res. 2022;46(3):2446–2453. doi: 10.1002/er.7319
   Web of Science ®Google Scholar
• Ravindran P, Fast L, Korzhavyi PA, et al. Density functional theory for calculation of elastic properties of orthorhombic crystals: application to TiSi2. J Appl Phys. 1998;84(9):4891–4904. doi: 10.1063/1.368733
   Web of Science ®Google Scholar
• Tariq S, Ahmed A, Saad S, et al. Structural, electronic and elastic properties of the cubic CaTiO3 under pressure: a DFT study. AIP Adv. 2015;5(7):077111. doi: 10.1063/1.4926437
   Web of Science ®Google Scholar
• Pettifor DG, Aoki M. Bonding and structure of intermetallics: a new bond order potential. Philos Trans R Soc London Ser A Phys Eng Sci. 1991;334(1635):439–449.
   Web of Science ®Google Scholar
• Rahman MA, Rahaman MZ, Rahman MA. The structural, elastic, electronic and optical properties of MgCu under pressure: a first-principles study. Int J Modern Phys B. 2016;30(27):1650199. doi: 10.1142/S021797921650199X
   Web of Science ®Google Scholar
• Pettifor DG. Theoretical predictions of structure and related properties of intermetallics. Mater Sci Technol. 1992;8(4):345–349. doi: 10.1179/mst.1992.8.4.345
   Web of Science ®Google Scholar