First-principles investigation of N–Ag co-doping effect on electronic properties in p-type ZnO

2010 ◽  
Vol 19 (4) ◽  
pp. 047101 ◽  
Author(s):  
Zuo Chun-Ying ◽  
Wen Jing ◽  
Bai Yue-Lei
Keyword(s):  
Electronic Properties ◽  
First Principles ◽  
Doping Effect ◽  
Co Doping ◽  
P Type

scholarly journals Rich p -type-doping phenomena in boron-substituted silicene systems

2020 ◽  
Vol 7 (12) ◽  
pp. 200723
Author(s):  
Hai Duong Pham ◽  
Wu-Pei Su ◽  
Thi Dieu Hien Nguyen ◽  
Ngoc Thanh Thuy Tran ◽  
Ming-Fa Lin
Keyword(s):  
Charge Transfer ◽  
Fermi Level ◽  
Charge Density ◽  
Electronic Properties ◽  
First Principles ◽  
Chemical Environment ◽  
First Principles Calculations ◽  
Density Distributions ◽  
Essential Properties ◽  
P Type

The essential properties of monolayer silicene greatly enriched by boron substitutions are thoroughly explored through first-principles calculations. Delicate analyses are conducted on the highly non-uniform Moire superlattices, atom-dominated band structures, charge density distributions and atom- and orbital-decomposed van Hove singularities. The hybridized 2 p z –3 p z and [2s, 2 p x , 2 p y ]–[3s, 3 p x , 3 p y ] bondings, with orthogonal relations, are obtained from the developed theoretical framework. The red-shifted Fermi level and the modified Dirac cones/ π bands/ σ bands are clearly identified under various concentrations and configurations of boron-guest atoms. Our results demonstrate that the charge transfer leads to the non-uniform chemical environment that creates diverse electronic properties.

scholarly journals Prediction of 10-fold coordinated TiO2 and SiO2 structures at multimegabar pressures

2015 ◽  
Vol 112 (22) ◽  
pp. 6898-6901 ◽  
Author(s):  
Matthew J. Lyle ◽  
Chris J. Pickard ◽  
Richard J. Needs
Keyword(s):  
Phase Transition ◽  
Phase Transitions ◽  
Electronic Properties ◽  
First Principles ◽  
Pressure Range ◽  
Extrasolar Planets ◽  
Equations Of State ◽  
Space Group ◽  
P Type ◽  
Pressure Phase

We predict by first-principles methods a phase transition in TiO2 at 6.5 Mbar from the Fe2P-type polymorph to a ten-coordinated structure with space group I4/mmm. This is the first report, to our knowledge, of the pressure-induced phase transition to the I4/mmm structure among all dioxide compounds. The I4/mmm structure was found to be up to 3.3% denser across all pressures investigated. Significant differences were found in the electronic properties of the two structures, and the metallization of TiO2 was calculated to occur concomitantly with the phase transition to I4/mmm. The implications of our findings were extended to SiO2, and an analogous Fe2P-type to I4/mmm transition was found to occur at 10 TPa. This is consistent with the lower-pressure phase transitions of TiO2, which are well-established models for the phase transitions in other AX2 compounds, including SiO2. As in TiO2, the transition to I4/mmm corresponds to the metallization of SiO2. This transformation is in the pressure range reached in the interiors of recently discovered extrasolar planets and calls for a reformulation of the equations of state used to model them.

First-principles investigation of the effects of Ni and Y co-doped on destabilized MgH2

RSC Advances ◽  
2016 ◽  
Vol 6 (28) ◽  
pp. 23110-23116 ◽  
Author(s):  
Gaili Sun ◽  
Yuanyuan Li ◽  
Xinxin Zhao ◽  
Jianbao Wu ◽  
Lili Wang ◽  
...  
Keyword(s):  
First Principles ◽  
Doping Effect ◽  
First Principles Calculations ◽  
Co Doping ◽  
Co Doped

The Ni and Y co-doping effect on the structural stabilities and dehydrogenation properties of destabilized MgH2 was studied by first-principles calculations.

scholarly journals In Co-Doping Effect on the Optical Properties of P-Type GaN Epilayers

2008 ◽  
Vol 18 (8) ◽  
pp. 450-453
Author(s):  
Myung-Hwan An ◽  
Ho-Yong Chung ◽  
Sang-Jo Chung
Keyword(s):  
Optical Properties ◽  
Doping Effect ◽  
Co Doping ◽  
P Type

Revert stable p-type ZnO with LimN complex co-doping from the first-principles study

2021 ◽  
Vol 186 ◽  
pp. 109894
Author(s):  
Xiaowei Huang ◽  
Liangliang Liu ◽  
Zaiping Zeng ◽  
Yu Jia ◽  
Zuliang Du
Keyword(s):  
First Principles ◽  
Co Doping ◽  
First Principles Study ◽  
P Type

First principles calculations of N:H co-doping effect on energy gap narrowing ofZnO

2010 ◽  
Vol 405 (24) ◽  
pp. 4948-4950 ◽  
Author(s):  
Genhua Ji ◽  
Zhengbin Gu ◽  
Minghui Lu ◽  
Jian Zhou ◽  
Shantao Zhang ◽  
...  
Keyword(s):  
First Principles ◽  
Energy Gap ◽  
Doping Effect ◽  
First Principles Calculations ◽  
Co Doping

scholarly journals Optimizing the average power factor of p-type (Na, Ag) co-doped polycrystalline SnSe

RSC Advances ◽  
2019 ◽  
Vol 9 (13) ◽  
pp. 7115-7122 ◽  
Author(s):  
Si Wang ◽  
Xianli Su ◽  
Trevor P. Bailey ◽  
Tiezheng Hu ◽  
Zhengkai Zhang ◽  
...  
Keyword(s):  
Electronic Properties ◽  
Power Factor ◽  
Average Power ◽  
Co Doping ◽  
P Type ◽  
Co Doped

(Na, Ag) co-doping combines the advantages of Ag and Na single doping in terms of the electronic properties.

scholarly journals Tunable Schottky Barrier and Interfacial Electronic Properties in Graphene/ZnSe Heterostructures

2021 ◽  
Vol 9 ◽  
Author(s):  
Wenjun Xiao ◽  
Tianyun Liu ◽  
Yuefei Zhang ◽  
Zhen Zhong ◽  
Xinwei Zhang ◽  
...  
Keyword(s):  
Electronic Properties ◽  
Schottky Barrier ◽  
First Principles ◽  
Schottky Barrier Height ◽  
Optoelectronic Devices ◽  
Strain Condition ◽  
Two Dimensional ◽  
Photoelectric Device ◽  
Horizontal Strain ◽  
P Type

With a direct bandgap, two-dimensional (2D) ZnSe is a promising semiconductor material in photoelectric device fields. In this work, based on first-principles methods, we theoretically studied the modulation of the Schottky barrier height (SBH) by applying horizontal and vertical strains on graphene/ZnSe heterojunction. The results show that the inherent electronic properties of graphene and ZnSe monolayers are both well-conserved because of the weak van der Waals (vdW) forces between two sublayers. Under horizontal strain condition, the n(p)-type SBH decreases from 0.56 (1.62) eV to 0.21 (0.78) eV. By changing the interlayer distance in the range of 2.8 Å to 4.4 Å, the n(p)-type SBH decreases (increases) from 0.88 (0.98) eV to 0.21 (1.76) eV. These findings prove the SBH of the heterojunction to be tuned effectively, which is of great significance to optoelectronic devices, especially in graphene/ZnSe-based nano-electronic and optoelectronic devices.

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