Electronic Structure and Thermoelectric Properties of β-Ag8GeSe6 Crystal Calculated by DFT
| Authors | I.V. Semkiv1 , H.A. Ilchuk1 , M. Pawłowski2, , N.Yu. Kashuba1 , N.T. Pokladok1, A.I. Kashuba1 |
| Affiliations |
1Department of General Physics, Lviv Polytechnic National University, Lviv, Ukraine 2Faculty of Physics, Warsaw University of Technology, 00-662 Warsaw, Poland |
| Е-mail | ihor.v.semkiv@lpnu.ua |
| Issue | Volume 16, Year 2024, Number 4 |
| Dates | Received 20 June 2024; revised manuscript received 14 August 2024; published online 27 August 2024 |
| Citation | I.V. Semkiv, H.A. Ilchuk, et al., J. Nano- Electron. Phys. 16 No 4, 04036 (2024) |
| DOI | https://doi.org/10.21272/jnep.16(4).04036 |
| PACS Number(s) | 71.20. – b |
| Keywords | Density functional theory (5) , Electron band structure, Effective mass (2) , Density of state (6) , Seebeck coefficient, Power factor. |
| Annotation |
The β-Ag8GeSe6 crystallizes in the orthorhombic structure (Pma21 space group) at room temperature and is studied in the framework of density functional theory. The theoretical first-principle calculations of the electronic band structure, density of states, Seebeck coefficient, power factor, electrical conductivity and effective mass of the electron and hole of β-Ag8GeSe6 crystal are estimated by the generalized gradient approximation (GGA). A Perdew–Burke–Ernzerhof functional (PBE) was utilized. The effective mass of the electrons and holes was calculated based on the electronic band structure. Seebeck coefficient, power factor and electrical conductivity as functional temperature are studied and discussed. All obtained values at room temperature are compared with known experimental results. |
|
List of References |
Other articles from this number
1) Impedance Spectroscopy of Fe Nanofilms Grown in a Magnetic Field on Gd2O3 and Glass [04001-1-04001-7]2) Resistance Based Drain Current Model of Surrounded Channel Junction Less Field Effect Transistor [04002-1-04002-5]
3) Transit to 6G Spectrum with MIMO Antenna Model – A Review [04003-1-04003-5]
4) Exploration of Composition-Microstructure Relations in Polymer Nanocomposites: Intelligent Honey [04004-1-04004-5]
5) Clustering-Based Growth Analysis of 2D Transition Metal Thin Films on Graphene Substrates via Molecular Beam Epitaxy [04005-1-04005-6]
6) A Massive 0.3 THz Bandwidth with High Gain 6G Antenna [04006-1-04006-5]
7) Non Linear Lie derivative Control Technique for Improved Voltage Regulation in Flyback Converter [04007-1-04007-6]
8) Novel Approach Based Minimization of Geometric Action for Predicting Rare and Extreme Events in Non-Equilibrium Systems [04008-1-04008-5]
9) Design and Implementation of Wireless Multiple Agriculture Robot [04009-1-04009-4]
10) Self-Isolated Dual L-Slotted 4-Port UWB MIMO Antenna with Wider Band-Notched Characteristics [04010-1-04010-5]
11) Modification of the Gold Electrode with Nafion/WO3 for Oxalate Ions Detection [04011-1-04011-4]
12) Design of Miniaturized Dual-Band Bandpass Microstrip Filter Based on C-Shaped Metamaterial Resonators for RF/Microwave Applications [04012-1-04012-5]
13) A Computational Study on the Modelling of the Flow Field Plates of a Polymer Electrolyte Membrane Fuel Cell [04013-1-04013-4]
14) Exploring the Impact of Electromagnetic and Optical Radiation on Physical and Biological Objects and Artifact Reduction using Model-Based Iterative Reconstruction [04014-1-04014-5]
15) Advanced Navigation Control Systems for Autonomous Mobile Robots Utilizing 3D Lidar Technology [04015-1-04015-5]
16) Thermal Performance Investigation of Functionally Graded Heat Sink Materials for Nano- Characteristics Electronic Devices: A Comprehensive Analysis [04016-1-04016-5]
17) Hybrid Shaped Multiband Microstrip Patch Antenna for Wireless Communication Applications [04017-1-04017-5]
18) Novel AI-Based Methodology for Predicting Superconducting Films' Resistance-Temperature Properties with Nanomaterials [04018-1-04018-6]
19) Wearable MIMO Antenna for Health Monitoring Applications [04019-1-04019-4]
20) The Design of Low-Profile, High Gain Meta-Surface Based Microstrip Antenna for 5G Wireless Communication Systems [04020-1-04020-5]
21) Impact of Friction Stir Spot Welding Process Parameters on Weld Strength for Similar Aluminum Alloys [04021-1-04021-5]
22) Laser surface modification of the wrought and LPBF-printed biomedical Co-28Cr-6Mo alloys: Effects on nanoindentation and tribological behaviors [04022-1-04022-8]
23) Influence of the Substrate Material on the Structural Properties of Cadmium Telluride Films [04023-1-04023-8]
24) Complementarity of Heuristic and Cognitive Metamodels – Hybrid Approach [04024-1-04024-10]
25) Analysis of Thermal Processes in the Heat Exchange Unit of a Combined Photovoltaic Plant with Solar Radiation Concentration [04025-1-04025-7]
26) Effective Minority Carrier Lifetime in Double-Layer Macroporous Silicon [04026-1-04026-7]
27) The Method of Increasing the Mechanical Characteristics of Sea Transport Vehicles due to Environmentally Friendly Nanomodification of Epoxy Composites [04027-1-04027-10]
28) Electrical and Photoresponse Properties of NiFe2O4/InSe Heterojunction [04028-1-04028-4]
29) Dynamics of Anisotropic Universes in LRS Bianchi Type-V Cosmological Model with Perfect Fluid in Generic Viable Non-Minimally Coupled f(R, T) Gravity [04030-1-04030-7]
30) Structure and Properties of Multilayer Coatings Obtained by Chromotitanizing [04031-1-04031-4]
31) Circularly Polarized Exotic Tri-Shakti Shaped Patch Antenna for 5G Millimeter Wave Communication Systems [04032-1-04032-4]
32) Threshold Conditions for 1-D Model of Laser with Partial Active Region [04033-1-04033-8]
33) Some Kinetic Peculiarities of Formation of High-Entropy Oxide Co0.2Ni0.2Cu0.2Mg0.2Zn0.2O [04034-1-04034-6]
34) The Experimental Setup for the Study of Sources of Positive and Negative Ions [04035-1-04035-5]
35) Artificial Intelligence Analysis of Protein Compositions on Engineered Nanomaterials [04037-1-04037-5]
36) A FSS Loaded High Gain Semi-Circle Monopole Antenna for 5G Applications [04038-1-04038-5]
