First-Principles Study on the Conductive Properties of P-Doped ZnO

2009 ◽  
Vol 79-82 ◽  
pp. 1253-1256 ◽  
Author(s):  
Li Guan ◽  
Qiang Li ◽  
Xu Li ◽  
Jian Xin Guo ◽  
Bo Geng ◽  
...  
Keyword(s):  
Fermi Level ◽  
Valence Band ◽  
Density Functional ◽  
Lattice Structure ◽  
Mulliken Charge ◽  
Total Density ◽  
Type Conductivity ◽  
Doped Zno ◽  
P Type ◽  
Conductive Properties

In the present paper, the lattice structure, band structure and density of state of pure and P-doped ZnO are calculated by first-principle method based on density functional theory. By analyzing the Mulliken charge overlap population and bond length, it is found that the bond of P-Zn is longer and stronger than O-Zn bond for PO-ZnO. But for PZn-ZnO, the O-P bond becomes shorter and more powerful than O-Zn bond. Also, weak O-O bonds are formed in this case. Our results show that the final total energy of PO-ZnO is lower than PZn-ZnO. The lattice structure of PO-ZnO is more stability than PZn-ZnO. For PO-ZnO, The Fermi level moves into the valence band, which expresses that the holes appear on the top of valence band and thus the PO-ZnO exhibits p-type conductivity. For PZn-ZnO, the Fermi level moves up to the conductor band and the total density of states shifts to the lower energy region, thus PZn-ZnO shows the n-type conductivity.

DEFECT FORMATION AND MAGNETIC PROPERTIES OF COPPER DOPED ZnO NANOWIRES

2012 ◽  
Vol 26 (13) ◽  
pp. 1250081 ◽  
Author(s):  
LI-BIN SHI
Keyword(s):  
Magnetic Properties ◽  
Density Functional ◽  
Oxygen Vacancies ◽  
Defect Formation ◽  
Zno Nanowires ◽  
Energy Calculation ◽  
Generalized Gradient ◽  
Total Energies ◽  
Doped Zno ◽  
P Type

Theoretical calculation based on density functional theory (DFT) and generalized gradient approximation (GGA) has been carried out in studying defect formation energies, ionization energies and magnetic properties of copper doped ZnO nanowires (NW). It is found from formation energy calculation that n-type Cu-doped ZnO NW is non-FM and p-type Cu-doped ZnO NW could be FM. The results show that total energies of FM coupling are lower than those of AFM coupling for majority of 12 configurations, indicating that the FM coupling between Cu atoms is more stable than AFM coupling. The FM stability is interpreted by Cu 3d energy level coupling. In addition, zinc and oxygen vacancies affecting FM coupling is also discussed. It is found that FM coupling can be tuned by zinc and oxygen vacancies.

Influence of Pressure on Structural, Optical and Electronic Properties of As-ZnO

2019 ◽  
Vol 807 ◽  
pp. 110-114
Author(s):  
Ling Ping Xiao ◽  
Yun Qin Liu ◽  
Li Zeng
Keyword(s):  
Optical Properties ◽  
Valence Band ◽  
Density Functional ◽  
Optical Constants ◽  
First Principles Calculations ◽  
Band Shift ◽  
Functional Theory ◽  
Electron Charge Density ◽  
Optical And Electronic Properties ◽  
Doped Zno

First-principles calculations are performed to study the electronic structures and optical properties of the As-doped ZnO under pressure up to 8 GPa. After doped, the electron density difference demonstrates the considerable electron charge density redistribution, which induces the effect of As-doped ZnO to increase the charge overlap between atoms. Moreover, as the pressure increases, the conduction and valence band shift to lower and higher energies, respectively. The shifts of the conduction and valence band result in a decreasing band gap. Additionally, the calculated optical constants of As-doped ZnO under pressure are also presented. Keywords: high pressure; As-doped ZnO; optical properties, Density functional theory.

The effect of sulfur on the electrical properties of S and N co-doped ZnO thin films: experiment and first-principles calculations

2015 ◽  
Vol 17 (26) ◽  
pp. 16705-16708 ◽  
Author(s):  
Wenzhe Niu ◽  
Hongbin Xu ◽  
Yanmin Guo ◽  
Yaguang Li ◽  
Zhizhen Ye ◽  
...  
Keyword(s):  
Thin Films ◽  
Electrical Properties ◽  
First Principles ◽  
Zno Thin Films ◽  
First Principles Calculations ◽  
Type Conductivity ◽  
Doped Zno ◽  
P Type ◽  
Co Doped

The S dopants in S–N co-doped ZnO contribute to easier doping and p-type conductivity, as concluded by experiment and calculations.

STM studies of Fermi-level pinning on the GaAs(001) surface

1993 ◽  
Vol 344 (1673) ◽  
pp. 533-543 ◽  
Keyword(s):  
Fermi Level ◽  
Valence Band ◽  
Surface Defects ◽  
Defect Density ◽  
Valence Band Maximum ◽  
Intrinsic Defect ◽  
Fermi Level Pinning ◽  
Donor States ◽  
P Type ◽  
Surface Donor

This paper reviews recent scanning tunnelling microsopy (STM) studies of Fermi-level pinning on the surface of both n- and p-type GaAs(001). The samples are all grown by molecular beam epitaxy and have a (2 x 4)/c(2 x 8) surface reconstruction. The STM has shown that on the surface of highly doped n-type GaAs(001) there is a high density of kinks in the dimer-vacancy rows of the (2 x 4) reconstruction. These kinks are found to be surface acceptors with approximately one electron per kink. The kinks form in exactly the required number to pin the Fermi-level of n-type GaAs(001) at an acceptor level close to mid gap, irrespective of doping level. The Fermi-level position is confirmed with tunnelling spectroscopy. No similar surface donor states are found on p-type GaAs(001). In this case Fermi-level pinning results from ‘intrinsic’ surface defects such as step edges. Since this intrinsic defect density is independent of doping, at high doping levels the Fermi-level on p-type GaAs(001) moves down in the band gap towards the valence band. Tunnelling spectroscopy on p-type GaAs(001) doped 10 19 cm -3 with Be shows the Fermi-level to be 150 mV above the valence band maximum

An alternative approach to investigate the origin of p-type conductivity in arsenic doped ZnO

2015 ◽  
Vol 15 (10) ◽  
pp. 1256-1261 ◽  
Author(s):  
Pranab Biswas ◽  
Palash Nath ◽  
Dirtha Sanyal ◽  
P. Banerji
Keyword(s):  
Type Conductivity ◽  
Alternative Approach ◽  
Doped Zno ◽  
P Type

scholarly journals Room temperature p-type conductivity and coexistence of ferroelectric order in ferromagnetic Li doped ZnO nanoparticles

2014 ◽  
Vol 116 (16) ◽  
pp. 164109 ◽  
Author(s):  
Saif Ullah Awan ◽  
S. K. Hasanain ◽  
D. H. Anjum ◽  
M. S. Awan ◽  
Saqlain A. Shah
Keyword(s):  
Zno Nanoparticles ◽  
Room Temperature ◽  
Type Conductivity ◽  
Doped Zno ◽  
P Type ◽  
Ferroelectric Order

First-Principles Study of Electronic Structure and Optical Properties of V-Doped CrSi2

2015 ◽  
Vol 1104 ◽  
pp. 125-130 ◽  
Author(s):  
Fang Gui ◽  
Shi Yun Zhou ◽  
Wan Jun Yan ◽  
Chun Hong Zhang ◽  
Shao Bo Chen
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
Density Of States ◽  
Density Functional ◽  
Partial Density ◽  
Optical Parameters ◽  
Total Density ◽  
Type Semiconductor ◽  
Refractive Index Increase ◽  
P Type

The electronic structure and optical properties of V-doped CrSi2 have been calculated by using the first-principle peudo-potential plane-wave method based on the density functional theory.The parameters and properties of structure were given and the theory data were offered to research the effect of V doping into CrSi2. The calculations of energy band structure, total density of states, partial density of states of V-doped CrSi2were analysed. Fermi level enters into valence band which makes the V-doped CrSi2to be p-type semiconductor that improves the electrical conductivity of material. Additionally, the optical parameters of V-doped CrSi2were also discussed. It was found that both static dielectric constant and static refractive index increase after doping.

Improved p-type conductivity and acceptor states in N-doped ZnO thin films

2007 ◽  
Vol 40 (10) ◽  
pp. 3177-3181 ◽  
Author(s):  
Jianguo Lu ◽  
Qunian Liang ◽  
Yinzhu Zhang ◽  
Zhizhen Ye ◽  
Shizuo Fujita
Keyword(s):  
Thin Films ◽  
Zno Thin Films ◽  
Type Conductivity ◽  
Doped Zno ◽  
P Type
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