Band gap engineering of ZnOvia doping with manganese: effect of Mn clustering
Literature Information
Hilkka Saal, Thomas Bredow, Michael Binnewies
The effect of Mn doping on optical properties of zinc oxide ZnO has been studied theoretically. The dependence of the Mn concentration and distribution on the optical band gap was investigated at density-functional level applying a hybrid functional. Supercells of varying size were used to model different Mn concentrations. Possible point defects such as oxygen vacancies and zinc interstitials were taken into account. The thermodynamic stability of defect clustering in ZnO was studied. The magnetic coupling between the Mn ions was studied in dependence of the Mn–Mn distance and the distance to lattice defects. As a main result, we find that Mn clustering in the ZnO host lattice is energetically preferred, and leads to pronounced changes in the electronic structure. In agreement with previous theoretical studies we obtain antiferromagnetic ground states in the absence of point defects. The energy difference between ferromagnetic and antiferromagnetic coupling decreases if electron donating defects such as interstitial Zn are close to Mn ions. The strong dependence of the optical band gap from the Mn–Mn and Mn-defect distances is in line with earlier experiments.
Related Literature
Entangling non planar molecules via inversion doublet transition with negligible spontaneous emission
Isabel Gonzalo, Miguel A. Antón
DOI: 10.1039/C8CP07764A
Design of arginine-based therapeutic deep eutectic solvents as drug solubilization vehicles for active pharmaceutical ingredients
Alberto Gutiérrez, Santiago Aparicio
DOI: 10.1039/C9CP01408J
Efficient localization of a native metal ion within a protein by Cu2+-based EPR distance measurements
Austin Gamble Jarvi, Timothy F. Cunningham, Sunil Saxena
DOI: 10.1039/C8CP07143H
Novel dehydropeptide-based magnetogels containing manganese ferrite nanoparticles as antitumor drug nanocarriers
Sérgio R. S. Veloso, Carlos A. B. Magalhães, Ana Rita O. Rodrigues, H. Vilaça, Maria-João R. P. Queiroz, J. A. Martins, Paulo J. G. Coutinho, Paula M. T. Ferreira, Elisabete M. S. Castanheira
DOI: 10.1039/C9CP00352E
Lithium ion diffusion mechanism in covalent organic framework based solid state electrolyte
Kecheng Zhang, Bingkai Zhang, Mouyi Weng, Jiaxin Zheng, Shunning Li, Feng Pan
DOI: 10.1039/C9CP02117E
In situ XAFS study on the formation process of cobalt carbide by Fischer–Tropsch reaction
Dongshuang Wu, Fei Yu, Ruoou Yang, Liangshu Zhong, Zheng Jiang
DOI: 10.1039/C9CP01298B
DEER distance measurements on trityl/trityl and Gd(iii)/trityl labelled proteins
Angeliki Giannoulis, Yin Yang, Yan-Jun Gong, Xiaoli Tan, Akiva Feintuch, Raanan Carmieli, Thorsten Bahrenberg, Yangping Liu, Xun-Cheng Su, Daniella Goldfarb
DOI: 10.1039/C8CP07249C
Coexistence of structurally similar but electronically distinct isomers of delocalized cation radicals as a basis for the development of functional materials
Marat R. Talipov, Esther Steiner
DOI: 10.1039/C9CP02271F
Peroxy self-reaction leading to the formation of furfural
Audrey R. Smith, Simone Di Muzio, Fabio Ramondo, Giovanni Meloni
DOI: 10.1039/C8CP07571A
You might also like
What precautions should be taken when handling 2-Chloro-1,2-bis(4-methylphenyl)ethanone (CAS: 71193-32-3)?
When handling 2-Chloro-1,2-bis(4-methylphenyl)ethanone (CAS: 71193-32-3), it is ...
What industries use 4-Ethoxy-3-(5-methyl-4-oxo-7-propyl-1,4-dihydroimidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonyl chloride (CAS: 224789-26-8)?
4-Ethoxy-3-(5-methyl-4-oxo-7-propyl-1,4-dihydroimidazo[5,1-f][1,2,4]triazin-2-yl...
How should Methyl 3-Oxo-4-Androsten-17-Carboxylate (CAS: 2681-55-2) be stored?
Methyl 3-Oxo-4-Androsten-17-Carboxylate (CAS: 2681-55-2) should be stored in a c...
What are the main uses of (R)-3-Amino-4-(3-hexylphenylamino)-4-oxobutylphosphonic acid (CAS: 909725-61-7)?
(R)-3-Amino-4-(3-hexylphenylamino)-4-oxobutylphosphonic acid is primarily used i...
What regulatory guidelines apply to 2-Methyl-2-propanyl 3-amino-3-carbamoyl-1-azetidinecarboxylate (CAS: 1254120-14-3)?
2-Methyl-2-propanyl 3-amino-3-carbamoyl-1-azetidinecarboxylate (CAS: 1254120-14-...
Are there alternatives to (E)-4-(tert-Butoxy)-4-oxobut-2-enoic acid (CAS: 135355-96-3) in synthesis?
There are alternative reagents that can be used in synthesis instead of (E)-4-(t...
What are the physical and chemical properties of [2-(3-Chlorophenyl)-1,3-thiazol-4-yl]methanol (CAS: 121202-20-8)?
[2-(3-Chlorophenyl)-1,3-thiazol-4-yl]methanol (CAS: 121202-20-8) is a crystallin...
What is the market or research trend for Methyl (2S)-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]{[(4-methylphenyl)sulfonyl]oxy}acetate (CAS: 166249-17-8)?
The market and research trends for Methyl (2S)-[(4S)-2,2-dimethyl-1,3-dioxolan-4...
What is the market or research trend for 1-Bromo-2-isocyanatoethane (CAS: 42865-19-0)?
The market for 1-Bromo-2-isocyanatoethane (CAS: 42865-19-0) is driven by its use...
What are the main uses of 4-Nitro-D-phenylalanine hydrochloride (CAS: 147065-06-3)?
4-Nitro-D-phenylalanine hydrochloride (CAS: 147065-06-3) is primarily used in re...
Source Journal
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.














