对基于卤化铝的金属包晶BrZrX3(X = S和Se)的研究:利用 AMPS-1D 对可持续能源生成的基本特性进行 DFT 深入研究

IF 2.2 4区 工程技术 Q3 ENGINEERING, ELECTRICAL & ELECTRONIC Journal of Computational Electronics Pub Date : 2024-08-01 DOI:10.1007/s10825-024-02201-5
Naincy Pandit, Rashmi Singh, Peeyush Kumar Kamlesh, Nitin Kumar, Pawan Sharma, Sarita Kumari, Tanuj Kumar, Samah Al-Qaisi, Ajay Singh Verma
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引用次数: 0

摘要

背景新兴材料启发我们研究一种由碱土金属(重金属)制成的透辉石共轭物。在这里,我们确定了一些基本特性,并通过第一原理计算解释了它们在能量转换设备制造中的适用性。这些材料显示,BaZrS3 和 BaZrSe3 的直接带隙分别为 1.83 eV 和 1.3 eV(对称点Γ处);BaZrS3 和 BaZrSe3 的弹性参数(如普氏比 B/G ~ 1.75 和 1.78)分别为 1.75 和 1.78。在光子能量为 1.83 eV 和 1.3 eV 时,BZS 和 BZSe 的吸收系数分别大于 105 cm-1。在光伏应用中,人们改变了电子传输层(ETL),同时加入了空穴传输层(HTL)以提高效率,结果表明 ZnO 的效率为 21.97%。这项新研究表明,这些材料可作为能量转换设备制造中的一种警戒物质,所提出的结果与实验数据和其他理论数据相符。根据这些材料的光学和热电参数,我们推断这两种材料在能源转换设备中都是很有前途的候选材料。方法基于全电位线性化增强平面波(FP-LAPW)方法的基本特性,本计算使用 WIEN2k 仿真代码进行。为了计算半导体过氧化物的光伏特性,这是最可靠的方法之一。从应用角度来看,微电子和光子结构一维(AMPS-1D)分析工具已被用于模拟光伏设备。其中考虑了几个关键的吸光参数,包括带隙、缺陷密度、厚度、掺杂浓度和工作温度。
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Study of chalcogenide-based metal perovskites BaZrX3 (X = S and Se): DFT insight into fundamental properties for sustainable energy generation using AMPS-1D

Context

Emerging materials inspire us to study one of the perovskite chalcogens made from alkaline-earth-metals (Baryum). Here, we have determined some fundamental properties and explained their applicability in energy conversion device fabrication by first principles calculation. These materials show direct bandgap for BaZrS3and BaZrSe3 1.83 eV and 1.3 eV (at symmetry pointΓ), respectively; Elastic parameters like as Pugh ratio B/G ~ 1.75 and 1.78 for BaZrS3and BaZrSe3, respectively and have broader visible absorption spectrum with mechanically stable. The absorption coefficient is greater than 105 cm−1 at photon energy 1.83 eV for BZS and 1.3 eV for BZSe. For photovoltaic application, electron transport layer (ETL) has been varied, while putting hole transport layer (HTL) for the findings of efficiency, and ZnO is proven with 21.97% efficiency. This emerging study shows that these materials may be used as an alert substance in energy conversion device fabrications and the proposed outcomes are in good acceptance with the experimental and other theoretical data. As per the optical and thermoelectric parameters of these materials, we infer that both are promising candidates in energy conversion devices.

Methods

Fundamental properties based on the full-potential linearized augmented plane wave (FP-LAPW) method, this computation was performed using the WIEN2k simulation code. In order to calculate the photovoltaic properties of semiconducting perovskites, it is one of the most reliable methods. For application point of view, the Microelectronic and Photonic Structures-one-dimensional (AMPS-1D) analysis tool has been used for simulation of photovoltaic devices. There are several critical absorbance parameters, including band gap, defect density, thickness, concentration of doping, and operating temperature, that have been taken into consideration.

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来源期刊
Journal of Computational Electronics
Journal of Computational Electronics ENGINEERING, ELECTRICAL & ELECTRONIC-PHYSICS, APPLIED
CiteScore
4.50
自引率
4.80%
发文量
142
审稿时长
>12 weeks
期刊介绍: he Journal of Computational Electronics brings together research on all aspects of modeling and simulation of modern electronics. This includes optical, electronic, mechanical, and quantum mechanical aspects, as well as research on the underlying mathematical algorithms and computational details. The related areas of energy conversion/storage and of molecular and biological systems, in which the thrust is on the charge transport, electronic, mechanical, and optical properties, are also covered. In particular, we encourage manuscripts dealing with device simulation; with optical and optoelectronic systems and photonics; with energy storage (e.g. batteries, fuel cells) and harvesting (e.g. photovoltaic), with simulation of circuits, VLSI layout, logic and architecture (based on, for example, CMOS devices, quantum-cellular automata, QBITs, or single-electron transistors); with electromagnetic simulations (such as microwave electronics and components); or with molecular and biological systems. However, in all these cases, the submitted manuscripts should explicitly address the electronic properties of the relevant systems, materials, or devices and/or present novel contributions to the physical models, computational strategies, or numerical algorithms.
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