Density Functional Study on Structural Stability and Electronic Properties of Neutral, Anionic and Cationic MgSe Nanostructures
| Authors | V. Nagarajan , R. Chandiramouli |
| Affiliations | School of Electrical & Electronics Engineering, SASTRA University, Tirumalaisamudram, Thanjavur -613401 India |
| Е-mail | rcmoulii@gmail.com |
| Issue | Volume 9, Year 2017, Number 1 |
| Dates | Received 31 October 2016; published online 20 February 2017 |
| Citation | V. Nagarajan, R. Chandiramouli, J. Nano- Electron. Phys. 9 No 1, 01009 (2017) |
| DOI | 10.21272/jnep.9(1).01009 |
| PACS Number(s) | 75.75. – c, 82.53.Mj |
| Keywords | Magnesium selenide, Nanostructures (8) , Stability (15) , Formation energy (2) , Chemical hardness. |
| Annotation | The realistic neutral, cationic and anionic states of pristine and Cr incorporated MgSe nanostructures are optimized and simulated successfully with the help of DFT method along with B3LYP/LanL2DZ basis set. The structural stability of MgSe nanostructures are studied using formation energy, chemical hardness. Point symmetry, dipole moment and chemical potential of neutral, cationic and anionic states of pristine and Cr substituted MgSe nanostructures are also studied. The electronic properties such as ionization potential, electron affinity and HOMO-LUMO gap are determined for pristine and Cr substituted MgSe nanostructures. The present work gives the insights on the structural stability and electronic properties of MgSe nanostructure with the incorporation of Cr atoms and the influence of cationic and anionic charge states on MgSe nanostructures are explored. |
|
List of References |
Other articles from this number
1) Effect of π Orbital on I/V Characteristics and Transmission in Molecular Diode Structures with Au Contacts [01001-1-01001-5]2) Analog Behavioral Modeling of Schottky Diode Using Spice [01002-1-01002-4]
3) Structure and Optical-Lumenescent Characteristics of Mg1 – xZnxGa2O4: Mn2+ Ceramics [01003-1-01003-6]
4) Thermal Modeling of an Integrated Circular Inductor [01004-1-01004-5]
5) Polyhedral Model of Carbon Nanotubes Analytically Describing their Geometry [01005-1-01005-6]
6) Sulfide Passivation of Indium Phosphide Porous Surfaces [01006-1-01006-4]
7) Effect of the Growth Conditions of Cadmium Telluride Crystals with OverstoichiometricCadmium on their Electro-Physical Properties [01007-1-01007-5]
8) Effect of Severe Plastic Deformation on Shape Memory and Mechanical Properties of Nanostructured Cu-Zn-Al Alloy [01008-1-01008-6]
9) Determining the Critical Parameters of the Electron Beam with Surface Melting of the Optical Elements of Precision Instrumentation [01010-1-01010-5]
10) Optical Properties of Pure and Eu Doped ZnSe Films Deposited by CSVS Technique [01011-1-01011-5]
11) Design of Novel Efficient Multiplexer Architecture for Quantum-dot Cellular Automata [01012-1-01012-7]
12) Metrological Guarantee of Flashing Light Measurements [01013-1-01013-5]
13) Characterization of the Microstructural and Mechanical Properties of MoZrN Coating [01014-1-01014-4]
14) Investigation of the Temperature Field of Coolant in the Installations for Obtaining 3D Nanostructured Porous Surface Layer on the Granules of Ammonium Nitrate [01015-1-01015-4]
15) The Interface Separation Boundary Influence on the Metal-Semiconductor Barrier Transitions Parameters [01016-1-01016-4]
16) Surface Plasmons in Carbon Nanotubes with Elliptical Cross Section [01017-1-01017-4]
17) Magnetoresistance of Modified Carbon Nanotubes [01018-1-01018-7]
18) Thermodynamic Properties of Monocrystals of Silicon Doped Boron Impurity [01019-1-01019-4]
19) Effect of Uniaxial Pressure on the 2-Conductivity of Heavily Doped p-Si(B) [01020-1-01020-5]
20) A Processing in Memory Realization Using Quantum Dot Cellular Automata (QCA): Proposal and Implementation [01021-1-01021-5]
21) Design Device for Subthreshold Slope in DG Fully Depleted SOI MOSFET [01022-1-01022-4]
22) Memristor Effect in Ni/TiOx/p-Si/Ni and Ni/TiOx/p-Si/TiOx/Ni Heterojunctions [01023-1-01023-3]
23) DFT Study of Intrinsic and Induced p-type Conductivity of ZnO Material [01024-1-01024-6]
24) Resistive Switching Properties of Highly Transparent SnO2:Fe [01025-1-01025-5]
25) Role of the Temperature Dependence of Elastic Modulus in the Basic Characteristics of Giant Magnetically Induced Deformation of Ferromagnetic Martensite [01026-1-01026-3]
26) Hydroxyl Properties of Hydrogenated Germanosilicate Optical Fiber Due to Thermal Treatment and Ultraviolet Irradiation [01027-1-01027-4]
27) Structural and Optical Properties of Cu2ZnSnS4 Films Obtained by Pulsed Spray Pyrolysis [01028-1-01028-7]
28) Some Aspect of Modern Nanotechnology and Lazer Radiation in Cancer Treament [01029-1-01029-2]
29) Two Dimensional Modeling of III-V Heterojunction Gate All Around Tunnel Field Effect Transistor [01030-1-01030-4]
30) Structure and Mechanical Properties of Hafnium Doped with Yttrium Oxide [01031-1-01031-5]
31) Structure and Physics Mechanical Properties of Multiperiod Vacuum-arc Coatings on the Basis of Two-layer System TiNx/ZrNx [01032-1-01032-6]
32) Structure and Properties of Vacuum Arc Single-Layer and Multiperiod Two-Layer Nitride Coatings Based on Ti(Al):Si Layers [01033-1-01033-6]
