Journal ArticleDOI
First-principles study of doping effect on the phase transition of zinc oxide with transition metal doped
Reads0
Chats0
TLDR
In this article, the authors used density functional theory (DFT) to study doped ZnO and found that the transition pressure from B4 phase to B1 phase always decreases with different types of transition metal (V, Cr, Mn, Fe, Co, or Ni), but the phase transition path is not affected by doping.About:
This article is published in Journal of Alloys and Compounds.The article was published on 2012-11-15. It has received 24 citations till now. The article focuses on the topics: Wurtzite crystal structure & Phase transition.read more
Citations
More filters
Journal ArticleDOI
Impurity doping: a novel strategy for controllable synthesis of functional lanthanide nanomaterials
Daqin Chen,Yuansheng Wang +1 more
TL;DR: An overview of the most recent progresses in doping-induced control of phase structures, sizes, shapes, as well as performances of functional nanomaterials for the first time is provided.
Journal ArticleDOI
Zn doping induced conductivity transformation in NiO films for realization of p-n homo junction diode
TL;DR: In this paper, the effect of Zn doping in NiO thin films on its structural, optical, and electrical properties has been highlighted and a NiO based transparent p-n homojunction diode has been fabricated successfully, and the conduction mechanism dominating the diode properties is reported in detail.
Journal ArticleDOI
Doped or Not Doped: Ionic Impurities for Influencing the Phase and Growth of Semiconductor Nanocrystals
Amit K. Guria,Narayan Pradhan +1 more
TL;DR: In this paper, it was shown that dopants or impurities present in the reaction system can affect the crystal growth and tune the shapes of crystals in ways that go beyond the classical approach where the nature of the precursors, ligands, and reaction conditions dependent facets controlling crystal growth mostly determined the shape.
Journal ArticleDOI
First-principles study of electronic structure and optical properties of (Zr–Al)-codoped ZnO
TL;DR: In this article, the formation energy of (Zr-Al)-codoped ZnO is low, indicating that it is the energetically favorable structure and the first absorption peak of optical absorption spectra has a red-shift compared with pure ZnOs.
Journal ArticleDOI
Thickness effect on the properties of Mn-doped ZnO thin films synthesis by sol-gel and comparison to first-principles calculations
Ammar Boukhari,B. Deghfel,Abdelhafidh Mahroug,Rabie Amari,N. Selmi,Soorathep Kheawhom,Ahmad Azmin Mohamad,Ahmad Azmin Mohamad +7 more
TL;DR: In this article, the effect of thickness on the structural, morphological, electronic, and optical properties of pure zinc oxide (ZnO) and 7% Mn-doped ZnO thin films, deposited by sol-gel spin coating method, was investigated.
References
More filters
Journal ArticleDOI
Soft self-consistent pseudopotentials in a generalized eigenvalue formalism.
TL;DR: Novel features are that the pseudopotential itself becomes charge-state dependent, the usual norm-conservation constraint does not apply, and a generalized eigenproblem is introduced.
Journal ArticleDOI
Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation.
John P. Perdew,J. A. Chevary,S. H. Vosko,Koblar A. Jackson,Mark R. Pederson,David J. Singh,Carlos Fiolhais +6 more
TL;DR: A way is found to visualize and understand the nonlocality of exchange and correlation, its origins, and its physical effects as well as significant interconfigurational and interterm errors remain.
Journal ArticleDOI
A comprehensive review of zno materials and devices
Ümit Özgür,Ya. I. Alivov,C. Liu,A. Teke,Michael A. Reshchikov,Seydi Doğan,Vitaliy Avrutin,Sang-Jun Cho,Hadis Morkoç +8 more
TL;DR: The semiconductor ZnO has gained substantial interest in the research community in part because of its large exciton binding energy (60meV) which could lead to lasing action based on exciton recombination even above room temperature.
Journal ArticleDOI
First principles methods using CASTEP
Stewart J. Clark,Matthew D. Segall,Chris J. Pickard,P. J. Hasnip,Matt Probert,Keith Refson,Mike C. Payne +6 more
TL;DR: The CASTEP program as mentioned in this paper is a computer program for first principles electro-Nic structure calculations, and some of its features and capabilities are described and near-future development plans outlined.
Journal ArticleDOI
First-principles simulation: ideas, illustrations and the CASTEP code
Matthew D. Segall,Philip J. D. Lindan,Matt Probert,Chris J. Pickard,P. J. Hasnip,Stewart J. Clark,Mike C. Payne +6 more
TL;DR: The basics of the suject are looked at, a brief review of the theory is given, examining the strengths and weaknesses of its implementation, and some of the ways simulators approach problems are illustrated through a small case study.