DFT analysis of structural, electronic, optical, and thermodynamic properties of LiXI3 (where X = Ca, Sr, Ba) halide perovskites for optoelectronics
Abstract This paper presents a comprehensive investigation of the structural, electronic, mechanical, optical, and thermodynamic properties of LiXI3 (X = Ca, Sr, Ba) alkali-based single halide perovskites using DFT-based first-principles calculations for the first time. This cubic perovskite structu...
Saved in:
| Main Authors: | , , , , , , , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
Nature Portfolio
2025-07-01
|
| Series: | Scientific Reports |
| Subjects: | |
| Online Access: | https://doi.org/10.1038/s41598-025-91458-2 |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
| _version_ | 1849333226188832768 |
|---|---|
| author | Md. Tarekuzzaman Md. Hasin Ishraq Nazmul Shahadath Md. Raihan Kabir M. A. Rayhan Sohail Ahmad Md. Abdul Qader Md. Rasheduzzaman Yasir Arafat Md. Zahid Hasan |
| author_facet | Md. Tarekuzzaman Md. Hasin Ishraq Nazmul Shahadath Md. Raihan Kabir M. A. Rayhan Sohail Ahmad Md. Abdul Qader Md. Rasheduzzaman Yasir Arafat Md. Zahid Hasan |
| author_sort | Md. Tarekuzzaman |
| collection | DOAJ |
| description | Abstract This paper presents a comprehensive investigation of the structural, electronic, mechanical, optical, and thermodynamic properties of LiXI3 (X = Ca, Sr, Ba) alkali-based single halide perovskites using DFT-based first-principles calculations for the first time. This cubic perovskite structure, LiXI3 (X = Ca, Sr, Ba), exhibits positive phonon dispersion curves, confirming these compounds’ dynamical stability. Analysis of the electronic band structure and density of states reveals that LiXI3 (X = Ca, Sr, Ba) are indirect band gap semiconductors with band gap values determined using GGA (HSE06) are 2.363 (3.475) eV, 2.363 (3.623) eV & 2.350 (3.698) eV for LiCaI3, LiSrI3, and LiBaI3, respectively. The optical properties of LiXI3 compounds (X = Ca, Sr, Ba) were analyzed, focusing on the dielectric function, absorption coefficient, conductivity, reflectivity, refractive index, and loss function. The study revealed a broad absorption spectrum, high dielectric function, and refractive index at low energy states, along with high conductivity and low loss function and reflectivity, highlighting their potential for use in electronic and optoelectronic devices. The elastic constants were assessed to fulfill stability criteria, confirming the solids mechanical stability and ductility. The Zener anisotropy index (Az) and equivalent anisotropy (Aeq) were calculated, and three-dimensional diagrams of elastic moduli were generated using the ELATE tool, indicating that our studied compounds display anisotropic behavior. Additionally, the low thermal conductivity and Debye temperature suggest that LiXI3 (X = Ca, Sr, Ba) are suitable for thermal barrier coating material. Overall, these alkali-based halide perovskites exhibit promising applications in optoelectronics and semiconductors. |
| format | Article |
| id | doaj-art-98f1bed76eff4a18933d66902f797ad2 |
| institution | Kabale University |
| issn | 2045-2322 |
| language | English |
| publishDate | 2025-07-01 |
| publisher | Nature Portfolio |
| record_format | Article |
| series | Scientific Reports |
| spelling | doaj-art-98f1bed76eff4a18933d66902f797ad22025-08-20T03:45:56ZengNature PortfolioScientific Reports2045-23222025-07-0115112310.1038/s41598-025-91458-2DFT analysis of structural, electronic, optical, and thermodynamic properties of LiXI3 (where X = Ca, Sr, Ba) halide perovskites for optoelectronicsMd. Tarekuzzaman0Md. Hasin Ishraq1Nazmul Shahadath2Md. Raihan Kabir3M. A. Rayhan4Sohail Ahmad5Md. Abdul Qader6Md. Rasheduzzaman7Yasir Arafat8Md. Zahid Hasan9Materials Research and Simulation Lab, Department of Electrical and Electronic Engineering, International Islamic University ChittagongMaterials Research and Simulation Lab, Department of Electrical and Electronic Engineering, International Islamic University ChittagongMaterials Research and Simulation Lab, Department of Electrical and Electronic Engineering, International Islamic University ChittagongMaterials Research and Simulation Lab, Department of Electrical and Electronic Engineering, International Islamic University ChittagongDepartment of Arts and Sciences, Bangladesh Army University of Science and TechnologyDepartment of Physics, College of Science, King Khalid UniversityDepartment of Electrical and Computer Engineering, Lamar UniversityMaterials Research and Simulation Lab, Department of Electrical and Electronic Engineering, International Islamic University ChittagongDepartment of Electrical and Electronic Engineering, International Islamic University ChittagongMaterials Research and Simulation Lab, Department of Electrical and Electronic Engineering, International Islamic University ChittagongAbstract This paper presents a comprehensive investigation of the structural, electronic, mechanical, optical, and thermodynamic properties of LiXI3 (X = Ca, Sr, Ba) alkali-based single halide perovskites using DFT-based first-principles calculations for the first time. This cubic perovskite structure, LiXI3 (X = Ca, Sr, Ba), exhibits positive phonon dispersion curves, confirming these compounds’ dynamical stability. Analysis of the electronic band structure and density of states reveals that LiXI3 (X = Ca, Sr, Ba) are indirect band gap semiconductors with band gap values determined using GGA (HSE06) are 2.363 (3.475) eV, 2.363 (3.623) eV & 2.350 (3.698) eV for LiCaI3, LiSrI3, and LiBaI3, respectively. The optical properties of LiXI3 compounds (X = Ca, Sr, Ba) were analyzed, focusing on the dielectric function, absorption coefficient, conductivity, reflectivity, refractive index, and loss function. The study revealed a broad absorption spectrum, high dielectric function, and refractive index at low energy states, along with high conductivity and low loss function and reflectivity, highlighting their potential for use in electronic and optoelectronic devices. The elastic constants were assessed to fulfill stability criteria, confirming the solids mechanical stability and ductility. The Zener anisotropy index (Az) and equivalent anisotropy (Aeq) were calculated, and three-dimensional diagrams of elastic moduli were generated using the ELATE tool, indicating that our studied compounds display anisotropic behavior. Additionally, the low thermal conductivity and Debye temperature suggest that LiXI3 (X = Ca, Sr, Ba) are suitable for thermal barrier coating material. Overall, these alkali-based halide perovskites exhibit promising applications in optoelectronics and semiconductors.https://doi.org/10.1038/s41598-025-91458-2Density functional theorySingle halide perovskiteElectronic propertiesOptical propertiesThermal properties |
| spellingShingle | Md. Tarekuzzaman Md. Hasin Ishraq Nazmul Shahadath Md. Raihan Kabir M. A. Rayhan Sohail Ahmad Md. Abdul Qader Md. Rasheduzzaman Yasir Arafat Md. Zahid Hasan DFT analysis of structural, electronic, optical, and thermodynamic properties of LiXI3 (where X = Ca, Sr, Ba) halide perovskites for optoelectronics Scientific Reports Density functional theory Single halide perovskite Electronic properties Optical properties Thermal properties |
| title | DFT analysis of structural, electronic, optical, and thermodynamic properties of LiXI3 (where X = Ca, Sr, Ba) halide perovskites for optoelectronics |
| title_full | DFT analysis of structural, electronic, optical, and thermodynamic properties of LiXI3 (where X = Ca, Sr, Ba) halide perovskites for optoelectronics |
| title_fullStr | DFT analysis of structural, electronic, optical, and thermodynamic properties of LiXI3 (where X = Ca, Sr, Ba) halide perovskites for optoelectronics |
| title_full_unstemmed | DFT analysis of structural, electronic, optical, and thermodynamic properties of LiXI3 (where X = Ca, Sr, Ba) halide perovskites for optoelectronics |
| title_short | DFT analysis of structural, electronic, optical, and thermodynamic properties of LiXI3 (where X = Ca, Sr, Ba) halide perovskites for optoelectronics |
| title_sort | dft analysis of structural electronic optical and thermodynamic properties of lixi3 where x ca sr ba halide perovskites for optoelectronics |
| topic | Density functional theory Single halide perovskite Electronic properties Optical properties Thermal properties |
| url | https://doi.org/10.1038/s41598-025-91458-2 |
| work_keys_str_mv | AT mdtarekuzzaman dftanalysisofstructuralelectronicopticalandthermodynamicpropertiesoflixi3wherexcasrbahalideperovskitesforoptoelectronics AT mdhasinishraq dftanalysisofstructuralelectronicopticalandthermodynamicpropertiesoflixi3wherexcasrbahalideperovskitesforoptoelectronics AT nazmulshahadath dftanalysisofstructuralelectronicopticalandthermodynamicpropertiesoflixi3wherexcasrbahalideperovskitesforoptoelectronics AT mdraihankabir dftanalysisofstructuralelectronicopticalandthermodynamicpropertiesoflixi3wherexcasrbahalideperovskitesforoptoelectronics AT marayhan dftanalysisofstructuralelectronicopticalandthermodynamicpropertiesoflixi3wherexcasrbahalideperovskitesforoptoelectronics AT sohailahmad dftanalysisofstructuralelectronicopticalandthermodynamicpropertiesoflixi3wherexcasrbahalideperovskitesforoptoelectronics AT mdabdulqader dftanalysisofstructuralelectronicopticalandthermodynamicpropertiesoflixi3wherexcasrbahalideperovskitesforoptoelectronics AT mdrasheduzzaman dftanalysisofstructuralelectronicopticalandthermodynamicpropertiesoflixi3wherexcasrbahalideperovskitesforoptoelectronics AT yasirarafat dftanalysisofstructuralelectronicopticalandthermodynamicpropertiesoflixi3wherexcasrbahalideperovskitesforoptoelectronics AT mdzahidhasan dftanalysisofstructuralelectronicopticalandthermodynamicpropertiesoflixi3wherexcasrbahalideperovskitesforoptoelectronics |