A first-principles study of the stability, electronic structure, and optical properties of halide double perovskite Rb2Sn1−xTexI6 for solar cell applications
文献信息
Muhammad Faizan, Jiahao Xie, Ghulam Murtaza, Carlos Echeverría-Arrondo, Thamraa Alshahrani, Kailash Chandra Bhamu, Amel Laref, Iván Mora-Seró, Shah Haidar Khan
Owing to their emerging role in solar cell technology, lead halide perovskites have aroused significant research interest in the recent past. However, due to its obvious toxicity, looking for a potential alternative to lead is becoming one of the most important pursuits in present times. We present our work based on density functional theory (DFT) investigating lead free defect perovskites (Rb2Sn1−xTexI6 (0 ≤ x ≤ 1)). In particular, we explore the crystal structure, thermodynamic stability, electronic structure, and optical properties of Rb2Sn1−xTexI6 (0 ≤ x ≤ 1) as a function of increasing Te concentration. Our results show that the Sn–Te alloyed perovskites exhibit considerable stability, a suitable band gap, small effective mass, and excellent light absorption. Especially, Rb2Sn0.75Te0.25I6 and Rb2Sn0.50Te0.50I6 have a direct band gap of 1.35 and 1.44 eV, respectively, which is highly favorable for use in a single-junction photovoltaic cell. We hope that our work will arouse the interest of experimental as well as theoretical scientists for synthesizing new materials and/or exploring the Sn–Te mix as a potential substitute for lead in photovoltaic materials.
相关文献
Products of the quenching of NO A 2Σ+ (v = 0) by N2O and CO2
Maximiliano A. Burgos Paci, Julian Few, Sarah Gowrie, Gus Hancock
DOI: 10.1039/C2CP43878J
Local surface structure effect on reactivity of molecules confined between metallic surfaces
Julibeth M. Martínez de la Hoz, Perla B. Balbuena
DOI: 10.1039/C2CP43517A
The photophysics of 7-(N,N′-diethylamino)coumarin-3-carboxylic acid in water/AOT/isooctane reverse micelles: an excitation wavelength dependent study
Aninda Chatterjee, Banibrata Maity, Debabrata Seth
DOI: 10.1039/C2CP43483K
Is ballistic transportation or quantum confinement responsible for changes in the electrical properties of thin polymer films?
Jean-Pierre Veder, Kunal Patel, Junqiao Lee, Muhammad Tanzirul Alam, Andrew Nelson, Roland De Marco
DOI: 10.1039/C2CP43333H
Single-molecule photon stamping FRET spectroscopy study of enzymatic conformational dynamics
Yufan He, Maolin Lu, H. Peter Lu
DOI: 10.1039/C2CP42944F
Fluorosulfonyl-(trifluoromethanesulfonyl)imide ionic liquids with enhanced asymmetry
Jakub Reiter, Sebastian Jeremias, Elie Paillard, Martin Winter, Stefano Passerini
DOI: 10.1039/C2CP43066E
Admittance of T-stub graphene nanoribbon structure
En-jia Ye, Wen-quan Sui, Xuean Zhao
DOI: 10.1039/C2CP42882B
Recent progress in the development and use of organic ionic plastic crystal electrolytes
Jennifer M. Pringle
DOI: 10.1039/C2CP43267F
The solvent effect on the luminescence of silver nanoclusters
Yang Li, Xumei Wang, Shuping Xu, Weiqing Xu
DOI: 10.1039/C3CP44309D
Proton conductivity of columnar ceria thin-films grown by chemical vapor deposition
Tae-Sik Oh, David A. Boyd, David G. Goodwin
DOI: 10.1039/C2CP43036C
您可能还喜欢
(3-氨苯基)环丙基甲酮(CAS号:162174-75-6)的主要用途是什么?
(3-氨苯基)环丙基甲酮主要用于合成化学中间体,特别是在药物化学领域作为原料。它还可以用于有机合成反应中,作为催化剂或反应物。
如何储存亚胺菌(CAS号:136470-79-6)?
亚胺菌应储存在干燥、阴凉处,避免直接暴露于光线下。建议使用密封容器储存,防止吸潮和污染。具体的储存条件应参考产品的安全数据表(MSDS)或药品说明书。
2-氯-2,2-二氟乙酰胺(CAS号:354-28-9)应用于哪些行业?
2-氯-2,2-二氟乙酰胺在医药、聚合物、传感器、半导体等领域有广泛应用。在医药领域,它作为中间体用于合成其他药物;在聚合物领域,用作聚合引发剂或稳定剂;在传感...
处理4-甲基-3-硝基-1,1-联苯(CAS号:53812-68-3)时应注意哪些实验室安全事项?
在处理4-甲基-3-硝基-1,1-联苯时,应佩戴手套、护目镜和实验室外套等个人防护装备(PPE),确保在通风橱中操作以减少吸入风险。若发生泄露,应立即使用沙子或...
(2S)-羟基(苯基)乙酸 (2R)-N-苄基-1-(4-甲氧基苯基)丙-2-胺盐(CAS号:188690-84-8)应用于哪些行业?
该化合物广泛应用于医药、聚合物和半导体行业。在医药领域,它是某些药物中间体的重要组成部分;在聚合物领域,可用作增塑剂;在半导体行业,可用于制造光刻胶。
在合成中是否有芬苯哒唑砜-D3标准品(CAS号:1228182-49-7)的替代品?
芬苯哒唑砜-D3标准品的替代品可能包括类似的苯并咪唑类化合物,如芬苯哒唑本身或其非同位素标记版本。这些替代品在结构上与芬苯哒唑砜-D3相似,但在具体应用中需进行...
2-氟-4-硝基苯乙酸(CAS号:315228-19-4)通常如何合成?
2-氟-4-硝基苯乙酸可以通过一系列化学反应合成,通常是从4-氟苯胺开始,首先进行硝化反应生成4-氟-2-硝基苯胺,然后进行乙酰化反应得到目标产物。具体的合成步...
2-氟-4-甲氧基苯乙酸(CAS号:883531-28-0)通常如何合成?
2-氟-4-甲氧基苯乙酸通常通过将4-甲氧基苯乙酸与氟化试剂(如氟化氰)反应来合成。反应通常在无水条件下进行,使用催化剂如六氟磷酸锂或四氟硼酸锂以提高选择性和产...
什么是4SC 202;4SC202(CAS号:1186222-89-8)?
4SC 202;4SC202是一种化学化合物,其化学名称为(2E)-N-(2-氨基苯基)-3-(1-{[4-(1-甲基-1H-吡唑-4-基)苯基]磺酰基}-1H...
来源期刊
Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.














