Regulation of Electrical Properties of ZrOxNy by Oxygen Doping and Zirconium Vacancies

2021 ◽  
Author(s):  
Junfei Cai，Sicheng Wu ◽  
Jinjin Li
Keyword(s):  
Electrical Properties ◽  
Transition Metal ◽  
Density Functional ◽  
Electronic Devices ◽  
High Sensitivity ◽  
High Electron ◽  
Oxygen Doping ◽  
Functional Theory ◽  
Formation Energies ◽  
Semiconductor Properties

Transition metal oxynitrides are important materials in electronic devices, electrocatalysis, machinery industry and other fields, according to their excellent properties, such as high sensitivity to temperature and high electron transport characteristics. Especially in sensor and MOS applications, transition metal oxynitrides with semiconductor properties play an important role in the sensitivity and frequency response of sensors. Here, we study the effects of different concentrations of zirconium vacancy (VZr) and oxygen doping on the ZrN structure, and calculate the formation energies and density of states of ZrOxNy in different element ratios by density functional theory. The results show that the introduction of VZr and oxygen doping promote the Fermi level of ZrOxNy to move towards the valence band and conduction band, respectively. The structure of the non-degenerate semiconductor ZrOxNy can be constructed at Zr0.425N0.569O0.006. Taking ZrOxNy as an example, this work proposes a method to regulate the electrical properties of transition metal oxynitrides by introducing zirconium vacancy/oxygen doping, which greatly promotes the rapid discovery of novel transition metal oxynitrides semiconductor materials.

ACHIEVING P-TYPE SEMICONDUCTING ZnO NANOWIRES VIA DONOR ADSORPTION

2013 ◽  
Vol 12 (03) ◽  
pp. 1350014
Author(s):  
DIHUA WU ◽  
ZHEN ZHOU
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Electronic Devices ◽  
Zno Nanowires ◽  
Facile Synthesis ◽  
Functional Theory ◽  
Synthesis Route ◽  
Density Functional Theory Computations ◽  
P Type ◽  
Formation Energies

The difficulty of achieving p-type conductance has severely limited the application of ZnO to electronic devices. In this work, we propose a simple and effective way to achieving p-type semiconducting ZnO nanowires (NWs) through density functional theory computations. Adsorption of tetrathiafulvalene (TTF) during synthetic procedures leads to lower formation energies, and accordingly higher concentration of p-type defects; after the formation of ZnO NWs and the desorption of TTF, p-type ZnO NWs can be achieved. Also, we present a facile synthesis route on basis of previous experiments, which provides some guidance for the realization of p-type ZnO NWs.

scholarly journals A Review on the Properties and Applications of WO3 Nanostructure−Based Optical and Electronic Devices

Nanomaterials ◽  
2021 ◽  
Vol 11 (8) ◽  
pp. 2136
Author(s):  
Yu Yao ◽  
Dandan Sang ◽  
Liangrui Zou ◽  
Qinglin Wang ◽  
Cailong Liu
Keyword(s):  
Electrical Properties ◽  
Transition Metal ◽  
Metal Oxides ◽  
Tungsten Oxide ◽  
Transition Metal Oxides ◽  
Electronic Devices ◽  
Information Storage ◽  
High Electron ◽  
Photochromic Properties ◽  
Wide Range

Tungsten oxide (WO3) is a wide band gap semiconductor with unintentionally n−doping performance, excellent conductivity, and high electron hall mobility, which is considered as a candidate material for application in optoelectronics. Several reviews on WO3 and its derivatives for various applications dealing with electrochemical, photoelectrochemical, hybrid photocatalysts, electrochemical energy storage, and gas sensors have appeared recently. Moreover, the nanostructured transition metal oxides have attracted considerable attention in the past decade because of their unique chemical, photochromic, and physical properties leading to numerous other potential applications. Owing to their distinctive photoluminescence (PL), electrochromic and electrical properties, WO3 nanostructure−based optical and electronic devices application have attracted a wide range of research interests. This review mainly focuses on the up−to−date progress in different advanced strategies from fundamental analysis to improve WO3 optoelectric, electrochromic, and photochromic properties in the development of tungsten oxide−based advanced devices for optical and electronic applications including photodetectors, light−emitting diodes (LED), PL properties, electrical properties, and optical information storage. This review on the prior findings of WO3−related optical and electrical devices, as well as concluding remarks and forecasts will help researchers to advance the field of optoelectric applications of nanostructured transition metal oxides.

Evaluating Transition Metal Barrier Heights with the Latest DFT Exchange–Correlation Functionals – the MOBH35 Benchmark Dataset

2019 ◽  
Author(s):  
Mark Iron ◽  
Trevor Janes
Keyword(s):  
Transition Metal ◽  
Density Functional ◽  
Computational Cost ◽  
Basis Set ◽  
Functional Theory ◽  
Exchange Correlation ◽  
Barrier Heights ◽  
Complete Basis Set ◽  
Complete Basis Set Limit ◽  
Hybrid Functionals

A new database of transition metal reaction barrier heights – MOBH35 – is presented. Benchmark energies (forward and reverse barriers and reaction energy) are calculated using DLPNO-CCSD(T) extrapolated to the complete basis set limit using a Weizmann1-like scheme. Using these benchmark energies, the performance of a wide selection of density functional theory (DFT) exchange–correlation functionals, including the latest from the Truhlar and Head-Gordon groups, is evaluated. It was found, using the def2-TZVPP basis set, that the ωB97M-V (MAD 1.8 kcal/mol), ωB97X-V (MAD 2.1 kcal/mol) and SCAN0 (MAD 2.1 kcal/mol) hybrid functionals are recommended. The double-hybrid functionals PWPB95 (MAD 1.6 kcal/mol) and B2K-PLYP (MAD 1.8 kcal/mol) did perform slightly better but this has to be balanced by their increased computational cost.

Density functional theory studies of transition metal doped Ti3N2 MXene monolayer

2021 ◽  
Vol 197 ◽  
pp. 110613
Author(s):  
Ijeoma Cynthia Onyia ◽  
Stella Ogochukwu Ezeonu ◽  
Dmitri Bessarabov ◽  
Kingsley Onyebuchi Obodo
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Density Functional ◽  
Functional Theory ◽  
Metal Doped

scholarly journals Single-crystalline epitaxial TiO film: A metal and superconductor, similar to Ti metal

2021 ◽  
Vol 7 (2) ◽  
pp. eabd4248
Author(s):  
Fengmiao Li ◽  
Yuting Zou ◽  
Myung-Geun Han ◽  
Kateryna Foyevtsova ◽  
Hyungki Shin ◽  
...  
Keyword(s):  
Transition Metal ◽  
Density Functional ◽  
Tight Binding ◽  
Crystal Form ◽  
Titanium Monoxide ◽  
Binding Model ◽  
Functional Theory ◽  
Single Crystalline ◽  
First Time ◽  
Lattice Matched

Titanium monoxide (TiO), an important member of the rock salt 3d transition-metal monoxides, has not been studied in the stoichiometric single-crystal form. It has been challenging to prepare stoichiometric TiO due to the highly reactive Ti2+. We adapt a closely lattice-matched MgO(001) substrate and report the successful growth of single-crystalline TiO(001) film using molecular beam epitaxy. This enables a first-time study of stoichiometric TiO thin films, showing that TiO is metal but in proximity to Mott insulating state. We observe a transition to the superconducting phase below 0.5 K close to that of Ti metal. Density functional theory (DFT) and a DFT-based tight-binding model demonstrate the extreme importance of direct Ti–Ti bonding in TiO, suggesting that similar superconductivity exists in TiO and Ti metal. Our work introduces the new concept that TiO behaves more similar to its metal counterpart, distinguishing it from other 3d transition-metal monoxides.

scholarly journals Probing the activity of transition metal M and heteroatom N4 co-doped in vacancy fullerene (M–N4–C64, M = Fe, Co, and Ni) towards the oxygen reduction reaction by density functional theory

RSC Advances ◽  
2021 ◽  
Vol 11 (5) ◽  
pp. 3174-3182
Author(s):  
Siwei Yang ◽  
Chaoyu Zhao ◽  
Ruxin Qu ◽  
Yaxuan Cheng ◽  
Huiling Liu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Oxygen Reduction Reaction ◽  
Oxygen Reduction ◽  
Density Functional ◽  
Reduction Reaction ◽  
Functional Theory ◽  
Co Doped

In this study, a novel type oxygen reduction reaction (ORR) electrocatalyst is explored using density functional theory (DFT); the catalyst consists of transition metal M and heteroatom N4 co-doped in vacancy fullerene (M–N4–C64, M = Fe, Co, and Ni).

scholarly journals 1,3,5-Triaza-7-Phosphaadamantane (PTA) as a 31P NMR Probe for Organometallic Transition Metal Complexes in Solution

Molecules ◽  
2021 ◽  
Vol 26 (5) ◽  
pp. 1390 ◽  
Author(s):  
Ilya G. Shenderovich
Keyword(s):  
Chemical Shift ◽  
Transition Metal ◽  
Metal Complexes ◽  
Transition Metal Complexes ◽  
Density Functional ◽  
Molecular Structures ◽  
Basis Sets ◽  
Functional Theory ◽  
Non Covalent Interactions ◽  
Covalent Interactions

Due to the rigid structure of 1,3,5-triaza-7-phosphaadamantane (PTA), its 31P chemical shift solely depends on non-covalent interactions in which the molecule is involved. The maximum range of change caused by the most common of these, hydrogen bonding, is only 6 ppm, because the active site is one of the PTA nitrogen atoms. In contrast, when the PTA phosphorus atom is coordinated to a metal, the range of change exceeds 100 ppm. This feature can be used to support or reject specific structural models of organometallic transition metal complexes in solution by comparing the experimental and Density Functional Theory (DFT) calculated values of this 31P chemical shift. This approach has been tested on a variety of the metals of groups 8–12 and molecular structures. General recommendations for appropriate basis sets are reported.

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