scholarly journals Electrically Benign Defect Behavior in Zinc Tin Nitride Revealed from First Principles

2018 ◽  
Vol 10 (1) ◽  
Author(s):  
Naoki Tsunoda ◽  
Yu Kumagai ◽  
Akira Takahashi ◽  
Fumiyasu Oba
Keyword(s):  
First Principles ◽  
Zinc Tin Nitride ◽  
Tin Nitride ◽  
Defect Behavior

Suppressing the carrier concentration of zinc tin nitride thin films by excess zinc content and low temperature growth

2019 ◽  
Vol 115 (23) ◽  
pp. 232104 ◽  
Author(s):  
Yong Wang ◽  
Takeo Ohsawa ◽  
Xiangyue Meng ◽  
Fahad Alnjiman ◽  
Jean-Francois Pierson ◽  
...  
Keyword(s):  
Thin Films ◽  
Low Temperature ◽  
Carrier Concentration ◽  
Zinc Content ◽  
Temperature Growth ◽  
Low Temperature Growth ◽  
Zinc Tin Nitride ◽  
Tin Nitride ◽  
Excess Zinc

First-principles Investigations of Point Defect Behavior and Elastic Properties of TiNi Based Alloys

2008 ◽  
Vol 1128 ◽  
Author(s):  
Jian-min Lu ◽  
Qing-miao Hu ◽  
Rui Yang
Keyword(s):  
Elastic Modulus ◽  
Point Defect ◽  
First Principles ◽  
Binary Phase Diagram ◽  
Orbital Method ◽  
Intrinsic Point Defect ◽  
First Principles Calculations ◽  
Potential Approximation ◽  
Early Transition Metal ◽  
Defect Behavior

AbstractFirst-principles calculations by the use of a plane-wave pseudopotential method are performed to investigate intrinsic point defect behavior in TiNi. The results show that TiNi is an antisite type intermetallic compound. The calculated interaction energies between the point defects demonstrate that Ti antisites are attractive to each other whereas Ni antisites are mutually repulsive. The attraction between Ti antisites indicates that excess Ti in TiNi may agglomerate so that a Ti-rich phase can easily precipitate. The repulsion between Ni antisites implies that the excess Ni is of certain solubility in TiNi. This result explains well the asymmetric feature of TiNi field on the binary phase diagram. In order to understand the correlation between the composition dependent elastic modulus and martensitic transformation (MT) temperature, the elastic moduli critical to MT, i.e., c′ and c44, are calculated as a function of the composition of the off-stoichiometric TiNi and a series of ternary TiNi-X alloys, by the use of exact muffin-tin orbital method in combination with coherent potential approximation. It turns out that, generally speaking, the early transition metal (TM) alloying elements in the periodic table increase c′ but decrease c44; the middle ones increase both c′ and c44, whereas the late ones decrease c′ but increase c44. An examination of the theoretical composition dependent elastic modulus and the experimental MT temperature shows that the MT temperature is more sensitive to the variation of c44 than to that of c′.

First-principles study of defect behavior in irradiated uranium monocarbide

2011 ◽  
Vol 83 (10) ◽  
Author(s):  
R. Ducher ◽  
R. Dubourg ◽  
M. Barrachin ◽  
A. Pasturel
Keyword(s):  
First Principles ◽  
First Principles Study ◽  
Uranium Monocarbide ◽  
Defect Behavior

scholarly journals Combinatorial insights into doping control and transport properties of zinc tin nitride

2015 ◽  
Vol 3 (42) ◽  
pp. 11017-11028 ◽  
Author(s):  
Angela N. Fioretti ◽  
Andriy Zakutayev ◽  
Helio Moutinho ◽  
Celeste Melamed ◽  
John D. Perkins ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Transport Properties ◽  
Carrier Density ◽  
Doping Control ◽  
Optical Bandgap ◽  
Wurtzite Crystal Structure ◽  
Zinc Tin Nitride ◽  
Tin Nitride ◽  
Deposited Films

A combinatorial study on semiconducting ZnSnN2, in which the lowest carrier density yet reported for as-deposited films is achieved, wurtzite crystal structure is confirmed, and optical bandgap is established at 1.0 eV.

scholarly journals RETRACTED: First-Principles Study of Advanced Nuclear Materials: Defect Behavior and Fission Products in U-Si System

2017 ◽  
Vol 753 ◽  
pp. 134-140
Author(s):  
Miao He ◽  
Shi Yu Du ◽  
De Jun Wang
Keyword(s):  
First Principles ◽  
Fission Products ◽  
Current Data ◽  
Nuclear Materials ◽  
Defect Structures ◽  
Different Types ◽  
The Stability ◽  
Defect Behavior ◽  
Formation Energies ◽  
Insight Into

Uranium silicides are envisaged as potential nuclear materials for the next generation. U3Si is featured by the high actinide density and the better thermal conductivity relative to UO2. To properly and safely utilize nuclear materials, it is crucial to understand their chemical and physical properties. First-principles in theory is mostly used to analyze the point defect structures for uranium silicides nuclear fuels. The lattice parameters of U3Si and USi2 are calculated and the stability of different types of point defects are predicted by their formation energies. The results show that silicon vacancies are more prone to be produced than uranium vacancies in β-USi2 matrix. The most favorable sites of fission products are determined in this work as well. According to the current data, rare earth elements cerium and neodymium are found to be more stable than alkaline earth metals strontium and barium in a given nuclear matrix. It is also determined that in USi2 crystal lattice fission products tend to be stabilized in uranium substitution sites, while they are likely to form precipitates from the U3Si matrix. It is expected that this work may provide new insight into the mechanism for structural evolutions of silicide nuclear materials in a reactor as well as to provide valuable clues for fuel designers.

scholarly journals Exciton photoluminescence and benign defect complex formation in zinc tin nitride

2018 ◽  
Vol 5 (5) ◽  
pp. 823-830 ◽  
Author(s):  
Angela N. Fioretti ◽  
Jie Pan ◽  
Brenden R. Ortiz ◽  
Celeste L. Melamed ◽  
Patricia C. Dippo ◽  
...  
Keyword(s):  
Complex Formation ◽  
Defect Complex ◽  
Zinc Tin Nitride ◽  
Tin Nitride

Exciton photoluminescence is observed in disordered zinc tin nitride as a result of benign defect complex formation encouraged by annealing.

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