The optical properties and carrier mobility of MH3 (M = Co, Rh and Ir) monolayers
文献信息
Hongyan Lu, Yandong Ma
A new series of two-dimensional transition metal hydrides MH3 (M = Co, Rh, Ir) are investigated using first principles calculations. Their electronic structures, phonon dispersion, optical absorptions, and carrier mobilities are obtained and discussed. Our results on the basis of the Heyd–Scuseria–Ernzerhof (HSE) hybrid functional reveal that CoH3, RhH3 and IrH3 are indirect semiconductors with band gaps of 2.54 eV, 1.80 eV and 1.82 eV, respectively. Moreover, MH3 monolayers show strong optical absorption in the visible and near-ultraviolet light regions. Under tensile strain, the band gaps decrease and the optical absorption is enhanced in the visible region. The obtained carrier mobilities are found to be anisotropic along the armchair and zigzag directions. The holes along the armchair are more easily transferred with high mobility. The strong optical absorption intensity and the relatively high carrier mobilities make MH3 monolayers (especially RhH3 and IrH3) potential candidates for applications in photovoltaics.
相关文献
Manipulation and characterisation of accumulation and coarse mode aerosol particles using a Bessel beam trap
Helena Meresman, Jon B. Wills, Michael Summers, David McGloin, Jonathan P. Reid
DOI: 10.1039/B914165K
Re-dissolution and de-compaction of DNA–cationic surfactant complexes using non-ionic surfactants
Conrad P. Corbyn, Paul D. I. Fletcher, Rabia Gemici, Rita S. Dias, Maria G. Miguel
DOI: 10.1039/B916116C
Anomalous length and voltage dependence of single molecule conductance
Wolfgang Haiss, Santiago Martin, Lisa E. Scullion, Laurent Bouffier, Simon J. Higgins, Richard J. Nichols
DOI: 10.1039/B910194B
Carbon and proton shielding tensors in methyl halides
Anu M. Kantola, Perttu Lantto, Jukka Jokisaari
DOI: 10.1039/B923506J
Fischer-Tropsch synthesis of liquid fuels: learning lessons from homogeneous catalysis
Stephen J. Jenkins
DOI: 10.1039/B915696H
Graph–topological approach to magnetic properties of benzenoid hydrocarbons‡
Tadeusz M. Krygowski, Michał K. Cyrański, Michał A. Dobrowolski, Jun-ichi Aihara
DOI: 10.1039/B913895A
Temperature evolution of structure and bonding of formic acid and formate on fully oxidized and highly reduced CeO2(111)
Wesley O. Gordon, Ye Xu, David R. Mullins, Steven H. Overbury
DOI: 10.1039/B913310K
Photoinduced multi-electron transfer in the Dn–A system consisting of multi-phthalocyanines linked to one carbon nanotube
Xiaofeng Cui, Qiang Liu, Fushi Zhang
DOI: 10.1039/B819521H
您可能还喜欢
十二烷基磺酸钠(CAS号:2386-53-0)的主要用途是什么?
十二烷基磺酸钠主要用作表面活性剂,广泛应用于洗涤剂、肥皂、化妆品和工业清洁产品中。它能有效去除油脂和污垢,常用于制造洗发水、沐浴露、洗衣粉和金属清洗剂。此外,它...
5-羟基异喹啉(CAS号:2439-04-5)适用哪些法规指南?
5-羟基异喹啉作为化学品,主要适用的法规包括GHS全球化学品统一分类和标签制度,REACH法规等。GHS将5-羟基异喹啉分类为皮肤腐蚀/刺激类别2,严重眼损伤/...
在合成中是否有FIDAS-5 | Wnt(CAS号:1391934-98-7)的替代品?
合成中可以考虑使用类似结构的化合物,如4-[(E)-2-(2-氯-6-氟苯基)乙烯基]-N-甲基苯胺的类似物或衍生物作为替代品。这类化合物可能具有相似的生物活性...
(R)-tert-Butyl 2-(5-bromo-1H-imidazol-2-yl)pyrrolidine-1-carboxylate(CAS号:1370600-56-8)通常如何合成?
该化合物通常通过如下步骤合成:首先,将4-溴-1H-咪唑与对甲苯磺酸在乙酸乙酯中反应,得到中间体5-溴-1H-咪唑-2-甲酸乙酯。然后,该中间体与2-甲基-2-...
处理4-(吡咯烷-1-基)环己酮(CAS号:10421-18-8)时应注意哪些实验室安全事项?
处理4-(吡咯烷-1-基)环己酮时,应佩戴手套、护目镜和实验室外套,以防止直接接触或吸入。在通风橱中操作,确保良好的通风条件。一旦发生泄漏,应立即清理并使用适当...
如何处理含有异麦芽糖醇(CAS号:534-73-6)的废料?
含有异麦芽糖醇的废液应首先进行分类收集,避免与其他化学品混合。对于小规模的废液,可以通过焚烧或加入特定的化学试剂进行无害化处理。对于大规模的废液,建议联系专业的...
7-甲基壬酸(CAS号:41653-89-8)的主要用途是什么?
7-甲基壬酸主要用于有机合成领域,作为合成其他化合物的原料。此外,它还可能作为一种中间体用于药品制造和香料合成,但具体用途需要根据其具体的化学结构和反应特性来确...
N-甲氧基-N-甲基甲基吡啶羧酰胺(CAS号:148493-07-6)应用于哪些行业?
N-甲氧基-N-甲基甲基吡啶羧酰胺在医药领域有一定的应用,作为一种潜在的药物前体或中间体。此外,该化合物也可能应用于聚合物改性剂、传感器材料等。由于其独特的化学...
什么是惕各酸香叶酯(CAS号:7785-33-3)?
惕各酸香叶酯是一种化合物,化学名称为(2E)-3,7-二甲基-2,6-辛二烯-1-基(2E)-2-甲基-2-丁烯酸酯。它是一种具有香叶香气的化合物,分子式为C1...
1-环丁基哌嗪(CAS号:132800-13-6)安全吗?
1-环丁基哌嗪在适当的操作条件下是相对安全的,但如遇明火或高热会释放有毒气体。操作时应佩戴防护眼镜和手套,避免吸入或接触皮肤、眼睛。
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.














