An emerging aspirant for solar cell and non-conventional energy applications: Lead free fluoro-perovskites A2TlInF6 (A = K, Rb)

IF 4.6 2区 物理与天体物理 Q1 OPTICS
Deepali Shukla , Ramesh Sharma , A. Shukla , Alka Misra , Jisha Annie Abraham , Sohail Ahmad , Vipul Srivastava
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引用次数: 0

Abstract

In the present work; structural, electronic, optical, and thermoelectric properties of double perovskites A2TlInF6 (A = K, Rb) have been studied using the ab-initio method in conjunction with full potential Linear Augmented Plane Wave (FP-LAPW) method and PBE-GGA potential. Structural properties, cohesive energy, and formation enthalpy collectively confirmed the stability of the halide perovskites in a cubic structure with Fm3m symmetry. Electronic properties revealed the p-type semiconductor nature of both materials. The indirect band gap values for K2TlInF6 and Rb2TlInF6 were found to be 3.489 eV and 3.591 eV, respectively, with PBE. With PBE + SOC, the values dropped to 3.445 eV and 3.546 eV, respectively. Optical properties such as Dielectric function εω, Refractive Index nω, Extinction Coefficient κω, Optical Conductivity σ(ω), Reflectivity R(ω), Electron Energy Loss Function L(ω), and Absorption Coefficient αω were determined using PBE-GGA potential. BoltzTraP code was used to determine thermoelectric properties, namely, Seebeck Coefficient (S), Electrical Conductivity (σ), Thermal Conductivity (K), Power Factor (PF), and Figure of merit (ZT) which were studied in detail. The study suggests halide-based double perovskites may have the potential for solar energy utilization due to their high absorption coefficient, large values of refractive index, and optimal values of the figure of merit.
太阳能电池和非常规能源应用的新兴抱负:无铅氟钙钛矿A2TlInF6 (A = K, Rb)
在目前的工作中;采用ab-initio方法,结合全电位线性增广平面波(FP-LAPW)方法和PBE-GGA电位,研究了双钙钛矿A2TlInF6 (A = K, Rb)的结构、电子、光学和热电性质。结构性质、内聚能和生成焓共同证实了卤化物钙钛矿具有Fm3m对称的立方结构的稳定性。电子特性揭示了这两种材料的p型半导体性质。在PBE作用下,K2TlInF6和Rb2TlInF6的间接带隙值分别为3.489 eV和3.591 eV。而PBE + SOC则分别降至3.445 eV和3.546 eV。利用PBE-GGA电位测定了介电函数εω、折射率nω、消光系数κω、光学电导率σ(ω)、反射率R(ω)、电子能量损失函数L(ω)、吸收系数αω等光学性质。采用BoltzTraP程序测定了热电性能,即塞贝克系数(S)、电导率(σ)、导热系数(K)、功率因数(PF)和优值图(ZT),并对其进行了详细的研究。研究表明,卤化物基双钙钛矿具有较高的吸收系数、较大的折射率和最优的光能值,具有利用太阳能的潜力。
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来源期刊
CiteScore
8.50
自引率
10.00%
发文量
1060
审稿时长
3.4 months
期刊介绍: Optics & Laser Technology aims to provide a vehicle for the publication of a broad range of high quality research and review papers in those fields of scientific and engineering research appertaining to the development and application of the technology of optics and lasers. Papers describing original work in these areas are submitted to rigorous refereeing prior to acceptance for publication. The scope of Optics & Laser Technology encompasses, but is not restricted to, the following areas: •development in all types of lasers •developments in optoelectronic devices and photonics •developments in new photonics and optical concepts •developments in conventional optics, optical instruments and components •techniques of optical metrology, including interferometry and optical fibre sensors •LIDAR and other non-contact optical measurement techniques, including optical methods in heat and fluid flow •applications of lasers to materials processing, optical NDT display (including holography) and optical communication •research and development in the field of laser safety including studies of hazards resulting from the applications of lasers (laser safety, hazards of laser fume) •developments in optical computing and optical information processing •developments in new optical materials •developments in new optical characterization methods and techniques •developments in quantum optics •developments in light assisted micro and nanofabrication methods and techniques •developments in nanophotonics and biophotonics •developments in imaging processing and systems
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