Evidence for Oxygen DX Centers in AlGaN

1998 ◽  
Vol 512 ◽  
Author(s):  
M. D. Mccluskey ◽  
N. M. Johnson ◽  
C. G. Van De Walle ◽  
D. P. Bour ◽  
M. Kneissl ◽  
...  
Keyword(s):  
Activation Energy ◽  
Hall Effect ◽  
First Principles ◽  
Aluminum Content ◽  
Threshold Energy ◽  
Persistent Photoconductivity ◽  
First Principles Calculations ◽  
Theoretical Predictions ◽  
Hall Effect Measurements ◽  
Theoretical Evidence

ABSTRACTExperimental and theoretical evidence is presented for oxygen DX centers in AlxGa1−xN. As the aluminum content increases, Hall effect measurements reveal an increase in the electron activation energy, consistent with the emergence of a deep DX level from the conduction band. Persistent photoconductivity is observed in Al0 39Ga0. 61N:O at temperatures below 150 K after exposure to light, with an optical threshold energy of 1.3 eV, in excellent agreement with first-principles calculations. Unlike oxygen, silicon does not exhibit DX-like behavior, in agreement with previous theoretical predictions.

Effect of Cu doping on the electrical Properties of ZnTe by Vacuum Thermal Evaporation

2018 ◽  
Vol 31 (3) ◽  
pp. 20
Author(s):  
Sarmad M. M. Ali ◽  
Alia A.A. Shehab ◽  
Samir A. Maki
Keyword(s):  
Activation Energy ◽  
Electrical Conductivity ◽  
Hall Effect ◽  
Carrier Concentration ◽  
Hall Mobility ◽  
Cu Doping ◽  
Before And After ◽  
Hall Effect Measurements ◽  
Evaporation Technique ◽  
P Type

In this study, the ZnTe thin films were deposited on a glass substrate at a thickness of 400nm using vacuum evaporation technique (2×10-5mbar) at RT. Electrical conductivity and Hall effect measurements have been investigated as a function of variation of the doping ratios (3,5,7%) of the Cu element on the thin ZnTe films. The temperature range of (25-200°C) is to record the electrical conductivity values. The results of the films have two types of transport mechanisms of free carriers with two values of activation energy (Ea1, Ea2), expect 3% Cu. The activation energy (Ea1) increased from 29meV to 157meV before and after doping (Cu at 5%) respectively. The results of Hall effect measurements of ZnTe , ZnTe:Cu films show that all films were (p-type), the carrier concentration (1.1×1020 m-3) , Hall mobility (0.464m2/V.s) for pure ZnTe film, increases the carrier concentration (6.3×1021m-3) Hall mobility (2m2/V.s) for doping (Cu at 3%) film, but  decreases by increasing Cu concentration.

scholarly journals Interface-induced sign reversal of the anomalous Hall effect in magnetic topological insulator heterostructures

2021 ◽  
Vol 12 (1) ◽  
Author(s):  
Fei Wang ◽  
Xuepeng Wang ◽  
Yi-Fan Zhao ◽  
Di Xiao ◽  
Ling-Jie Zhou ◽  
...  
Keyword(s):  
Hall Effect ◽  
Electric Fields ◽  
First Principles ◽  
Berry Phase ◽  
Condensed Matter ◽  
Anomalous Hall Effect ◽  
First Principles Calculations ◽  
Sign Reversal ◽  
Berry Curvature ◽  
Topological Materials

AbstractThe Berry phase picture provides important insights into the electronic properties of condensed matter systems. The intrinsic anomalous Hall (AH) effect can be understood as the consequence of non-zero Berry curvature in momentum space. Here, we fabricate TI/magnetic TI heterostructures and find that the sign of the AH effect in the magnetic TI layer can be changed from being positive to negative with increasing the thickness of the top TI layer. Our first-principles calculations show that the built-in electric fields at the TI/magnetic TI interface influence the band structure of the magnetic TI layer, and thus lead to a reconstruction of the Berry curvature in the heterostructure samples. Based on the interface-induced AH effect with a negative sign in TI/V-doped TI bilayer structures, we create an artificial “topological Hall effect”-like feature in the Hall trace of the V-doped TI/TI/Cr-doped TI sandwich heterostructures. Our study provides a new route to create the Berry curvature change in magnetic topological materials that may lead to potential technological applications.

Investigation of hydrogen diffusion behavior in 12Cr2Mo1R(H) steel by electrochemical tests and first-principles calculation

2021 ◽  
Vol ahead-of-print (ahead-of-print) ◽  
Author(s):  
Xiang Qiu ◽  
Kun Zhang ◽  
Qin Kang ◽  
Yicheng Fan ◽  
Hongyu San ◽  
...  
Keyword(s):  
Activation Energy ◽  
Diffusion Coefficient ◽  
Hydrogen Atom ◽  
Hydrogen Embrittlement ◽  
First Principles ◽  
Hydrogen Diffusion ◽  
First Principles Calculations ◽  
Content Type ◽  
Diffusion Behavior ◽  
Hydrogen Diffusion Coefficient

Purpose This paper aims to study the mechanism of hydrogen embrittlement in 12Cr2Mo1R(H) steel, which will help to provide valuable information for the subsequent hydrogen embrittlement research of this kind of steel, so as to optimize the processing technology and take more appropriate measures to prevent hydrogen damage. Design/methodology/approach The hydrogen diffusion coefficient of 12Cr2Mo1R(H) steel was measured by the hydrogen permeation technique of double electrolytic cells. Moreover, the influence of hydrogen traps in the material and experimental temperature on hydrogen diffusion behavior was discussed. The first-principles calculations based on density functional theory were used to study the occupancy of H atoms in the bcc-Fe cell, the diffusion path and the interaction with vacancy defects. Findings The results revealed that the logarithm of the hydrogen diffusion coefficient of the material has a linear relationship with the reciprocal of temperature and the activation energy of hydrogen atom diffusion in 12Cr2Mo1R(H) steel is 23.47 kJ/mol. H atoms stably exist in the nearly octahedral interstices in the crystal cell with vacancies. In addition, the solution of Cr/Mo alloy atom does not change the lowest energy path of H atom, but increases the diffusion activation energy of hydrogen atom, thus hindering the diffusion of hydrogen atom. Cr/Mo and vacancy have a synergistic effect on inhibiting the diffusion of H atoms in α-Fe. Originality/value This article combines experiments with first-principles calculations to explore the diffusion behavior of hydrogen in 12Cr2Mo1R(H) steel from the macroscopic and microscopic perspectives, which will help to establish a calculation model with complex defects in the future.

First-principles studies on electronic structures and optical properties of two-dimensional Sn1−xTi(Zr)xS2 alloys

2018 ◽  
Vol 32 (07) ◽  
pp. 1850092 ◽  
Author(s):  
Dandan Li ◽  
Juan Du ◽  
Qian Zhang ◽  
Congxin Xia ◽  
Shuyi Wei
Keyword(s):  
Optical Properties ◽  
Band Gap ◽  
First Principles ◽  
Electronic Structures ◽  
Threshold Energy ◽  
Ternary Alloys ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Experimental Conditions ◽  
Part Formula

Through first-principles calculations we study the electronic structures and optical properties of two-dimensional (2D) Sn[Formula: see text]Ti(Zr)[Formula: see text]S2 alloys. The results indicate that the band gap value of Sn[Formula: see text]Ti(Zr)[Formula: see text]S2 alloys is decreased continuously when Ti(Zr) concentration is increased, which is very beneficial to optoelectronic devices applications. Moreover, the static dielectric constant is increased when the Ti(Zr) concentration is increased in the 2D Sn[Formula: see text]Ti(Zr)[Formula: see text]S2 alloys. In addition, we also calculate the imaginary part [Formula: see text] dispersion of Sn[Formula: see text]Ti(Zr)[Formula: see text]S2 alloys along the plane with different Ti(Zr) concentrations. The threshold energy values decrease with increasing Ti(Zr) concentrations in the Sn[Formula: see text]Ti(Zr)[Formula: see text]S2 ternary alloys. Moreover, the calculations of formation energy also indicate that these 2D alloys can be fabricated under some experimental conditions. These results suggest that Ti(Zr) substituting Sn atom is an efficient way to tune the band gap and optical properties of 2D SnS2 nanosheets.

Infrared Spectroscopy of Hydrogen in ZnO

2004 ◽  
Vol 813 ◽  
Author(s):  
M.D. Mccluskey ◽  
S.J. Jokela
Keyword(s):  
First Principles ◽  
Experimental Studies ◽  
Wide Band ◽  
Shallow Donor ◽  
Great Promise ◽  
Bulk Single Crystal ◽  
First Principles Calculations ◽  
Wide Band Gap ◽  
Theoretical Predictions ◽  
Good Agreement

ABSTRACTZinc oxide (ZnO) has shown great promise as a wide band gap semiconductor with optical, electronic, and mechanical applications. Recent first-principles calculations and experimental studies have shown that hydrogen acts as a shallow donor in ZnO, in contrast to hydrogen's usual role as a passivating impurity. The structures of such hydrogen complexes, however, have not been determined. To address this question, we performed vibrational spectroscopy on bulk, single-crystal ZnO samples annealed in hydrogen (H2) or deuterium (D2) gas. Using infrared (IR) spectroscopy, we have observed O-H and O-D stretch modes at 3326.3 cm−1 and 2470.3 cm−1 respectively, at a sample temperature of 14 K. These frequencies are in good agreement with the theoretical predictions for hydrogen and deuterium in an antibonding configuration, although the bond-centered configuration cannot be ruled out. The IR-active hydrogen complexes are unstable, however, with a dissocation barrier on the order of 1 eV.

Prediction of flatness-driven quantum spin Hall effect in functionalized germanene and stanene

2016 ◽  
Vol 18 (40) ◽  
pp. 28134-28139 ◽  
Author(s):  
Run-wu Zhang ◽  
Wei-xiao Ji ◽  
Chang-wen Zhang ◽  
Ping Li ◽  
Pei-ji Wang
Keyword(s):  
Hall Effect ◽  
First Principles ◽  
Quantum Spin ◽  
Spin Hall Effect ◽  
First Principles Calculations ◽  
Quantum Spin Hall Effect ◽  
Chemical Functionalization ◽  
Quantum Spin Hall

We used first-principles calculations to predict a class of new QSH phases for f-Ge(Sn)X2 films, which are useful for applications because of not only their sizable nontrivial bulk gaps, but also the tunability of the QSH states by chemical functionalization.

Structural and Electronic Properties of Laser Crystallized Silicon Films

1998 ◽  
Vol 536 ◽  
Author(s):  
T. Sameshima
Keyword(s):  
Energy Density ◽  
Hall Effect ◽  
Carrier Mobility ◽  
Laser Energy ◽  
Threshold Energy ◽  
Free Carrier ◽  
Silicon Films ◽  
Laser Energy Density ◽  
Threshold Energy Density ◽  
Hall Effect Measurements

AbstractFundamental properties of silicon films crystallized by a 30-ns-pulsed XeCI excimer laser were discussed. Although crystallization of 50-nm thick silicon films formed on quartz substrates occurred through laser hearing at the crystalline threshold energy density of 160 mJ/cm2, a higher laser energy density at 360 mJ/cm2 was necessary to crystallize silicon films completely. Analyses of free carrier optical absorption revealed that phosphorus-doped silicon films with a carrier density about 2×1020 cm−3 had a high carrier mobility of 20 cm2/Vs for irradiation at the crystallization threshold energy density, while Hall effect measurements gave a carrier mobility of electrical current traversing grain boundaries of 3 cm2/Vs. This suggested that the crystalline grains had good electrical properties. As the laser energy density increased to 360 mJ/cm2 and laser pulse number increased to 5, the carrier mobility obtained by the Hall effect measurements markedly increased to 28 cm2/Vs because of improvement of grain boundary properties, while the carrier mobility obtained by analysis of free carrier absorption increased to 40 cm2/Vs. A post annealing method at 190°C with high-pressure H2O vapor was developed to reduce the density of defect states. Increase of carrier mobility to 500 cm2/Vs was demonstrated in the polycrystalline silicon thin film transistors fabricated in laser crystallized silicon films.

AN INTERMEDIATE DONOR LEVEL IN N-TYPE GALLIUM ARSENIDE

1966 ◽  
Vol 44 (5) ◽  
pp. 941-948 ◽  
Author(s):  
J. Basinski
Keyword(s):  
Activation Energy ◽  
Gallium Arsenide ◽  
Hall Effect ◽  
Conduction Band ◽  
High Mobility ◽  
Theoretical Expression ◽  
Donor Level ◽  
Hall Effect Measurements

The activation energy and corresponding concentration of an unknown donor level in high-mobility n-type gallium arsenide has been determined. The energy and concentration have been found by fitting a suitable theoretical expression to results of Hall Effect measurements in the range 77–360 °K. The energy found is 0.158 eV below the conduction band.

Quantum spin Hall effect in two-dimensional hydrogenated SnPb alloy films

2018 ◽  
Vol 20 (14) ◽  
pp. 9610-9615
Author(s):  
Miaojuan Ren ◽  
Min Yuan ◽  
Xinlian Chen ◽  
Weixiao Ji ◽  
Ping Li ◽  
...  
Keyword(s):  
Hall Effect ◽  
First Principles ◽  
Quantum Spin ◽  
Spin Hall Effect ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Band Structures ◽  
Alloy Films ◽  
Quantum Spin Hall Effect ◽  
Quantum Spin Hall

Using first-principles calculations, we studied the geometric and band structures of 20 possible configurations of buckled hydrogenated SnPb alloy (SnxPb8−xH8) films.

scholarly journals Thermionic transport across gold-graphene-WSe2 van der Waals heterostructures

2019 ◽  
Vol 5 (11) ◽  
pp. eaax7827 ◽  
Author(s):  
Md Golam Rosul ◽  
Doeon Lee ◽  
David H. Olson ◽  
Naiming Liu ◽  
Xiaoming Wang ◽  
...  
Keyword(s):  
First Principles ◽  
Van Der Waals ◽  
Electrical Conductance ◽  
Electrical Energy ◽  
Real Space ◽  
Electronic Cooling ◽  
Cooling Curve ◽  
Hybrid Technique ◽  
First Principles Calculations ◽  
Theoretical Predictions

Solid-state thermionic devices based on van der Waals structures were proposed for nanoscale thermal to electrical energy conversion and integrated electronic cooling applications. We study thermionic cooling across gold-graphene-WSe2-graphene-gold structures computationally and experimentally. Graphene and WSe2 layers were stacked, followed by deposition of gold contacts. The I-V curve of the structure suggests near-ohmic contact. A hybrid technique that combines thermoreflectance and cooling curve measurements is used to extract the device ZT. The measured Seebeck coefficient, thermal and electrical conductance, and ZT values at room temperatures are in agreement with the theoretical predictions using first-principles calculations combined with real-space Green’s function formalism. This work lays the foundation for development of efficient thermionic devices.

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