Hayat Ullah, Zertasha Nazir, Ashfaq Ahmad, Muhammad Mushtaq, Khalid M. Alotaibi, Kashif Safeen, Akif Safeen
{"title":"卤化物钙钛矿CsXY3 （X = Sn和Pb）的光电子学和热电响应Y = Cl， Br和I)半导体用于太阳能电池和可再生能源","authors":"Hayat Ullah, Zertasha Nazir, Ashfaq Ahmad, Muhammad Mushtaq, Khalid M. Alotaibi, Kashif Safeen, Akif Safeen","doi":"10.1007/s40042-025-01344-3","DOIUrl":null,"url":null,"abstract":"<div><p>The aim of this research paper is designed to explore a systematic comparison of structural, elastic, thermal, electronic, optical, and thermoelectric responses of halide-based cubic perovskites CsXY<sub>3</sub>(X = Sn and Pb; Y = Cl, Br and I) semiconductors for their potential applications in optoelectronic and thermoelectric generators. Density functional theory (DFT) is used in the present work using first-principle calculations based on the full potential linearized augmented plane wave (FP-LAPW) method with WC-GGA and mBJ as exchange correlation potentials. Moreover, the thermoelectric properties of these compounds are also explored using the BoltzTrap code. The calculated structural parameters are consistent with previous experimental and theoretical results. Bulk modulus and ground-state energy decrease in both groups from Cl to I. Elastic properties show the ductile nature of these compounds except CsSnI<sub>3</sub>. Electronic properties show that these compounds are semiconductor with direct band gap of 1.9 eV for CsPbCl<sub>3</sub>, 1.6 eV for CsPbBr<sub>3</sub>, 1.3 eV for CsPbI<sub>3</sub>, 0.8 eV for CsSnCl<sub>3</sub>, 0.4 eV for CsSnBr<sub>3</sub>, and 0.15 eV for CsSnI<sub>3</sub> respectively. Optical properties like dielectric constant, refractive index, and optical conductivity, and absorption coefficients are calculated up to photon energy of 25 eV. The fluctuation of Seebeck coefficient S, electrical conductivity (σ/τ), electronic thermal conductivity (κ/τ), and thermoelectric power factor PF with respect to temperature is also studied. A comprehensive analysis of the optoelectronics and thermoelectric nature with a given band gaps was carried out, reflecting the uses of CsXY<sub>3</sub> (X = Sn and Pb Y = Cl, Br and I) compounds in optoelectronic and thermoelectric generators. Moreover, the super luminescent nature at high photon energy and the strong absorption in the infrared, visible, and ultraviolet energy ranges were also explored in details.</p></div>","PeriodicalId":677,"journal":{"name":"Journal of the Korean Physical Society","volume":"86 9","pages":"892 - 908"},"PeriodicalIF":0.8000,"publicationDate":"2025-03-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Optoelectronics and thermoelectric response of halide-based perovskites CsXY3 (X = Sn and Pb; Y = Cl, Br and I) semiconductors for solar cells and renewable energy\",\"authors\":\"Hayat Ullah, Zertasha Nazir, Ashfaq Ahmad, Muhammad Mushtaq, Khalid M. Alotaibi, Kashif Safeen, Akif Safeen\",\"doi\":\"10.1007/s40042-025-01344-3\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><p>The aim of this research paper is designed to explore a systematic comparison of structural, elastic, thermal, electronic, optical, and thermoelectric responses of halide-based cubic perovskites CsXY<sub>3</sub>(X = Sn and Pb; Y = Cl, Br and I) semiconductors for their potential applications in optoelectronic and thermoelectric generators. Density functional theory (DFT) is used in the present work using first-principle calculations based on the full potential linearized augmented plane wave (FP-LAPW) method with WC-GGA and mBJ as exchange correlation potentials. Moreover, the thermoelectric properties of these compounds are also explored using the BoltzTrap code. The calculated structural parameters are consistent with previous experimental and theoretical results. Bulk modulus and ground-state energy decrease in both groups from Cl to I. Elastic properties show the ductile nature of these compounds except CsSnI<sub>3</sub>. Electronic properties show that these compounds are semiconductor with direct band gap of 1.9 eV for CsPbCl<sub>3</sub>, 1.6 eV for CsPbBr<sub>3</sub>, 1.3 eV for CsPbI<sub>3</sub>, 0.8 eV for CsSnCl<sub>3</sub>, 0.4 eV for CsSnBr<sub>3</sub>, and 0.15 eV for CsSnI<sub>3</sub> respectively. Optical properties like dielectric constant, refractive index, and optical conductivity, and absorption coefficients are calculated up to photon energy of 25 eV. The fluctuation of Seebeck coefficient S, electrical conductivity (σ/τ), electronic thermal conductivity (κ/τ), and thermoelectric power factor PF with respect to temperature is also studied. A comprehensive analysis of the optoelectronics and thermoelectric nature with a given band gaps was carried out, reflecting the uses of CsXY<sub>3</sub> (X = Sn and Pb Y = Cl, Br and I) compounds in optoelectronic and thermoelectric generators. Moreover, the super luminescent nature at high photon energy and the strong absorption in the infrared, visible, and ultraviolet energy ranges were also explored in details.</p></div>\",\"PeriodicalId\":677,\"journal\":{\"name\":\"Journal of the Korean Physical Society\",\"volume\":\"86 9\",\"pages\":\"892 - 908\"},\"PeriodicalIF\":0.8000,\"publicationDate\":\"2025-03-25\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Journal of the Korean Physical Society\",\"FirstCategoryId\":\"101\",\"ListUrlMain\":\"https://link.springer.com/article/10.1007/s40042-025-01344-3\",\"RegionNum\":4,\"RegionCategory\":\"物理与天体物理\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q3\",\"JCRName\":\"PHYSICS, MULTIDISCIPLINARY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of the Korean Physical Society","FirstCategoryId":"101","ListUrlMain":"https://link.springer.com/article/10.1007/s40042-025-01344-3","RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"PHYSICS, MULTIDISCIPLINARY","Score":null,"Total":0}
Optoelectronics and thermoelectric response of halide-based perovskites CsXY3 (X = Sn and Pb; Y = Cl, Br and I) semiconductors for solar cells and renewable energy
The aim of this research paper is designed to explore a systematic comparison of structural, elastic, thermal, electronic, optical, and thermoelectric responses of halide-based cubic perovskites CsXY3(X = Sn and Pb; Y = Cl, Br and I) semiconductors for their potential applications in optoelectronic and thermoelectric generators. Density functional theory (DFT) is used in the present work using first-principle calculations based on the full potential linearized augmented plane wave (FP-LAPW) method with WC-GGA and mBJ as exchange correlation potentials. Moreover, the thermoelectric properties of these compounds are also explored using the BoltzTrap code. The calculated structural parameters are consistent with previous experimental and theoretical results. Bulk modulus and ground-state energy decrease in both groups from Cl to I. Elastic properties show the ductile nature of these compounds except CsSnI3. Electronic properties show that these compounds are semiconductor with direct band gap of 1.9 eV for CsPbCl3, 1.6 eV for CsPbBr3, 1.3 eV for CsPbI3, 0.8 eV for CsSnCl3, 0.4 eV for CsSnBr3, and 0.15 eV for CsSnI3 respectively. Optical properties like dielectric constant, refractive index, and optical conductivity, and absorption coefficients are calculated up to photon energy of 25 eV. The fluctuation of Seebeck coefficient S, electrical conductivity (σ/τ), electronic thermal conductivity (κ/τ), and thermoelectric power factor PF with respect to temperature is also studied. A comprehensive analysis of the optoelectronics and thermoelectric nature with a given band gaps was carried out, reflecting the uses of CsXY3 (X = Sn and Pb Y = Cl, Br and I) compounds in optoelectronic and thermoelectric generators. Moreover, the super luminescent nature at high photon energy and the strong absorption in the infrared, visible, and ultraviolet energy ranges were also explored in details.
期刊介绍：
The Journal of the Korean Physical Society (JKPS) covers all fields of physics spanning from statistical physics and condensed matter physics to particle physics. The manuscript to be published in JKPS is required to hold the originality, significance, and recent completeness. The journal is composed of Full paper, Letters, and Brief sections. In addition, featured articles with outstanding results are selected by the Editorial board and introduced in the online version. For emphasis on aspect of international journal, several world-distinguished researchers join the Editorial board. High quality of papers may be express-published when it is recommended or requested.
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