First principles study of electronic and optical properties of orthorhombic molybdenum trioxide(MoO3) (Record no. 21838)
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| 000 -LEADER | |
|---|---|
| fixed length control field | 02284nam a22001697a 4500 |
| 005 - DATE AND TIME OF LATEST TRANSACTION | |
| control field | 20221006172012.0 |
| 008 - FIXED-LENGTH DATA ELEMENTS--GENERAL INFORMATION | |
| fixed length control field | 221006b ||||| |||| 00| 0 eng d |
| 020 ## - INTERNATIONAL STANDARD BOOK NUMBER | |
| International Standard Book Number | hbk |
| 082 ## - DEWEY DECIMAL CLASSIFICATION NUMBER | |
| Classification number | 530.4 |
| Item number | F5191 |
| 100 ## - MAIN ENTRY--PERSONAL NAME | |
| Student name | Amir Saeed, |
| Class | M. Phil Physics, |
| Session | 2015-2017 |
| Supervisor | Supervised by Dr. Naveed Ahmad |
| 245 ## - TITLE STATEMENT | |
| Title | First principles study of electronic and optical properties of orthorhombic molybdenum trioxide(MoO3) |
| Statement of responsibility, etc | / Amir Saeed |
| 260 ## - PUBLICATION, DISTRIBUTION, ETC. (IMPRINT) | |
| Place of publication, distribution, etc | Lahore : |
| Name of publisher, distributor, etc | Division of Science & Technology, University of Education, |
| Date of publication, distribution, etc | 2018 |
| 300 ## - PHYSICAL DESCRIPTION | |
| Extent | xiv, 78 p. |
| Accompanying material | CD |
| 520 ## - SUMMARY, ETC. | |
| Summary, etc | In the present work, we have investigated the electronic and optical properties of<br/>orthorhombic Molybdenum Trioxide (MoO3) with the help of first principles<br/>calculation based on Density Function Theory (DFT). Molybdenum Trioxide (MoO3) is a<br/>transition metal oxide, Owing to layered structure; it is getting attention for different<br/>applications in the fields like electrochromic display devices, OLEDs (Organic Light<br/>Emitting Diodes) and Lithium Ion Batteries. CASTEP code is used for the theoretical<br/>study of electronic and optical properties of orthorhombic Molybdenum Trioxide<br/>(MoO3). Ultra-soft Pseudopotential calculations are considered with six types of<br/>exchange correlation functionals as incorporated in Local Density Approximation (LDA)<br/>and Generalized Gradient Approximation (GGA). Electronic properties like band gap<br/>structure, Partial Density of State (PDOS) and optical properties Dielectric Function,<br/>Refractive Index and Absorption Coefficient of optimized structure are calculated.<br/>Indirect Band gap of MoO3 is calculated by GGA-RPBE functional (Eg = 1.98 eV) shows<br/>some agreement with experimental value (3.03 eV). PDOS of MoO3 revealed the major<br/>contribution of p-orbital of oxygen and d-orbital of molybdenum in formation of valence<br/>and conduction band of subjected crystal. Dielectric constant and refractive index of<br/>MoO3 calculated by GGA-PRBE functional are 4 and 2 respectively. Our investigated<br/>absorption spectrum infers that this material is not attractive for visible light absorption.<br/>Keywords: MoO3, Density Functional Theory, Bandgap, DOS, Refractive Index,<br/>Dielectric Constant. |
| 650 ## - SUBJECT ADDED ENTRY--TOPICAL TERM | |
| Topical term or geographic name as entry element | Physics--Optical Properties--Orthorhombic Molybdenum Trioxide |
| 942 ## - ADDED ENTRY ELEMENTS (KOHA) | |
| Koha item type | Theses |
| Withdrawn status | Damaged status | Home library | Current library | Date acquired | Full call number | Barcode | Date last seen | Price effective from | Koha item type |
|---|---|---|---|---|---|---|---|---|---|
| UE-Central Library | UE-Central Library | 06.10.2022 | 530.4 F5191 | TTH156 | 06.10.2022 | 06.10.2022 | Theses |
