First-principles calculations to investigate pressure-driven electronic phase transition of lead-free halide perovskites KMCl3 (M = Ge, Sn) for superior optoelectronic performance
This article investigates the physical properties of lead-free tin- and germanium-based halide perovskites under pressure via the density functional theory to use as potential photovoltaic materials. Specifically, the structural, electronic, optical, and mechanical properties of KMCl3 (M = Ge, Sn) u...
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| Format: | Article |
| Language: | English |
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Elsevier
2023-01-01
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| Series: | Results in Physics |
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| Online Access: | http://www.sciencedirect.com/science/article/pii/S2211379723000050 |
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| author | Ovijit Das Md Saiduzzaman Khandaker Monower Hossain Ismile Khan Shuvo Mohammad Mizanur Rahman Sohail Ahmad S.K. Mitro |
| author_facet | Ovijit Das Md Saiduzzaman Khandaker Monower Hossain Ismile Khan Shuvo Mohammad Mizanur Rahman Sohail Ahmad S.K. Mitro |
| author_sort | Ovijit Das |
| collection | DOAJ |
| description | This article investigates the physical properties of lead-free tin- and germanium-based halide perovskites under pressure via the density functional theory to use as potential photovoltaic materials. Specifically, the structural, electronic, optical, and mechanical properties of KMCl3 (M = Ge, Sn) under diverse hydrostatic pressures ranging from 0 to 8 GPa are examined to vindicate the compounds' superiority for useful applications. The structures show high precision in terms of lattice constants, which approves the formerly published data. The calculated lattice constant (5.261 and 5.58 Å for KGeCl3 and KGeCl3, respectively, at 0 GPa) and unit cell volume (145.67 and 173.80 Å3 for KGeCl3 and KGeCl3, respectively, at 0 GPa) are significantly reduced ((lattice constant 4.924 Å (5.183 Å) and unit cell volume 119.41 Å3 (139.39 Å3) for KGeCl3 (KSnCl3) at 8 GPa) due to the pressure effect, while the cubic phase stability is maintained. Under ambient pressure, the calculated band gap reveals the compounds' semiconducting nature. Nevertheless, when pressure is increased, the band gap narrows, enhancing its conductivity and igniting its route towards semiconductor to metallic transition. The ionic and covalent bonding nature of K-Cl and Ge(Sn)-Cl, respectively; as well as the decrement of bond length due to external pressure are marked by charge density mapping. The optical functions are also enhanced when pressure is devoted, vindicating the chosen perovskites' suitability in various optoelectronic devices in the visible and ultraviolet ranges. Likewise, while maintaining mechanical stability, hydrostatic pressure significantly impacts mechanical properties. The ductility and anisotropic behavior of both perovskites are intensified under applied pressure. |
| first_indexed | 2024-04-10T22:19:46Z |
| format | Article |
| id | doaj.art-5de4293a0b454317929e29efbb60d6fa |
| institution | Directory Open Access Journal |
| issn | 2211-3797 |
| language | English |
| last_indexed | 2024-04-10T22:19:46Z |
| publishDate | 2023-01-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Results in Physics |
| spelling | doaj.art-5de4293a0b454317929e29efbb60d6fa2023-01-18T04:30:52ZengElsevierResults in Physics2211-37972023-01-0144106212First-principles calculations to investigate pressure-driven electronic phase transition of lead-free halide perovskites KMCl3 (M = Ge, Sn) for superior optoelectronic performanceOvijit Das0Md Saiduzzaman1Khandaker Monower Hossain2Ismile Khan Shuvo3Mohammad Mizanur Rahman4Sohail Ahmad5S.K. Mitro6Department of Materials Science and Engineering, Khulna University of Engineering & Technology (KUET), Khulna 9203, BangladeshDepartment of Materials Science and Engineering, Khulna University of Engineering & Technology (KUET), Khulna 9203, Bangladesh; Corresponding authors.Department of Materials Science and Engineering, University of Rajshahi, Rajshahi 6205, Bangladesh; Corresponding authors.Department of Materials Science and Engineering, Khulna University of Engineering & Technology (KUET), Khulna 9203, BangladeshDepartment of Footwear Engineering, University of Dhaka, Dhaka 1209, BangladeshDepartment of Physics, College of Science, P. O. Box 9004, King Khalid University, Abha, Saudi ArabiaBangamata Sheikh Fojilatunnesa Mujib Science & Technology University, Jamalpur 2012, BangladeshThis article investigates the physical properties of lead-free tin- and germanium-based halide perovskites under pressure via the density functional theory to use as potential photovoltaic materials. Specifically, the structural, electronic, optical, and mechanical properties of KMCl3 (M = Ge, Sn) under diverse hydrostatic pressures ranging from 0 to 8 GPa are examined to vindicate the compounds' superiority for useful applications. The structures show high precision in terms of lattice constants, which approves the formerly published data. The calculated lattice constant (5.261 and 5.58 Å for KGeCl3 and KGeCl3, respectively, at 0 GPa) and unit cell volume (145.67 and 173.80 Å3 for KGeCl3 and KGeCl3, respectively, at 0 GPa) are significantly reduced ((lattice constant 4.924 Å (5.183 Å) and unit cell volume 119.41 Å3 (139.39 Å3) for KGeCl3 (KSnCl3) at 8 GPa) due to the pressure effect, while the cubic phase stability is maintained. Under ambient pressure, the calculated band gap reveals the compounds' semiconducting nature. Nevertheless, when pressure is increased, the band gap narrows, enhancing its conductivity and igniting its route towards semiconductor to metallic transition. The ionic and covalent bonding nature of K-Cl and Ge(Sn)-Cl, respectively; as well as the decrement of bond length due to external pressure are marked by charge density mapping. The optical functions are also enhanced when pressure is devoted, vindicating the chosen perovskites' suitability in various optoelectronic devices in the visible and ultraviolet ranges. Likewise, while maintaining mechanical stability, hydrostatic pressure significantly impacts mechanical properties. The ductility and anisotropic behavior of both perovskites are intensified under applied pressure.http://www.sciencedirect.com/science/article/pii/S2211379723000050Lead-free halide perovskiteDFT calculationsBand gap engineeringOptical functionsMechanical behavior |
| spellingShingle | Ovijit Das Md Saiduzzaman Khandaker Monower Hossain Ismile Khan Shuvo Mohammad Mizanur Rahman Sohail Ahmad S.K. Mitro First-principles calculations to investigate pressure-driven electronic phase transition of lead-free halide perovskites KMCl3 (M = Ge, Sn) for superior optoelectronic performance Results in Physics Lead-free halide perovskite DFT calculations Band gap engineering Optical functions Mechanical behavior |
| title | First-principles calculations to investigate pressure-driven electronic phase transition of lead-free halide perovskites KMCl3 (M = Ge, Sn) for superior optoelectronic performance |
| title_full | First-principles calculations to investigate pressure-driven electronic phase transition of lead-free halide perovskites KMCl3 (M = Ge, Sn) for superior optoelectronic performance |
| title_fullStr | First-principles calculations to investigate pressure-driven electronic phase transition of lead-free halide perovskites KMCl3 (M = Ge, Sn) for superior optoelectronic performance |
| title_full_unstemmed | First-principles calculations to investigate pressure-driven electronic phase transition of lead-free halide perovskites KMCl3 (M = Ge, Sn) for superior optoelectronic performance |
| title_short | First-principles calculations to investigate pressure-driven electronic phase transition of lead-free halide perovskites KMCl3 (M = Ge, Sn) for superior optoelectronic performance |
| title_sort | first principles calculations to investigate pressure driven electronic phase transition of lead free halide perovskites kmcl3 m ge sn for superior optoelectronic performance |
| topic | Lead-free halide perovskite DFT calculations Band gap engineering Optical functions Mechanical behavior |
| url | http://www.sciencedirect.com/science/article/pii/S2211379723000050 |
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