First-principles calculations on electronic properties of two dimensional mercury telluride (Record no. 21787)
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| 000 -LEADER | |
|---|---|
| fixed length control field | 02467nam a22001697a 4500 |
| 005 - DATE AND TIME OF LATEST TRANSACTION | |
| control field | 20221004170428.0 |
| 008 - FIXED-LENGTH DATA ELEMENTS--GENERAL INFORMATION | |
| fixed length control field | 220923b ||||| |||| 00| 0 eng d |
| 020 ## - INTERNATIONAL STANDARD BOOK NUMBER | |
| International Standard Book Number | hbk |
| 082 ## - DEWEY DECIMAL CLASSIFICATION NUMBER | |
| Classification number | 537.4 |
| Item number | F5191 |
| 100 ## - MAIN ENTRY--PERSONAL NAME | |
| Student name | Ihtisham Ahmad Butt, |
| Class | BS (Hons Physics), |
| Session | 2014-2018, |
| Supervisor | Supervised by Dr. Masood Yousaf |
| 245 ## - TITLE STATEMENT | |
| Title | First-principles calculations on electronic properties of two dimensional mercury telluride |
| Statement of responsibility, etc | / Ihtisham Ahmad Butt |
| 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 | 84 p. |
| Accompanying material | CD |
| 520 ## - SUMMARY, ETC. | |
| Summary, etc | First-principles studies on electronic properties of two-dimensional (2D)<br/>mercury telluride (HgTe) are carried out with the help of pseudopotentials based <br/>computational code. 2D materials in the field of material science are very prime for <br/>research interest due to their extraordinary physical and chemical properties. Firstprinciples based calculations are significant among efficient ways to study various <br/>physical properties such as structural, electronic, optical, magnetic properties etc. of a <br/>material. In this presented work, all calculations are performed using Quantum <br/>ESPRESSO code, which is an open source computational package based on density <br/>functional theory, plane wave basis set and pseudopotentials. The different <br/>configurations of the material under consideration are analyzed with VESTA <br/>(Visualization for Electronic and Structural Analysis) package which provides a <br/>complete interface to observe and study structure. With the help of VESTA and <br/>literature review, it is revealed that single layered 2D HgTe has honeycomb hexagonal <br/>lattice in which Hg and Te atoms are bonded together with alternative single and double <br/>covalent bonds. Under no constraint, it shows buckled structure instead of planar. In <br/>the beginning, calculations are performed for relaxation of crystal structure using vcrelax input option in quantum ESPRESSO input file. Aforementioned option allows to <br/>fully relax atomic positions and cell parameters in order to minimize the forces acing <br/>on atoms inside the crystal structure that leads to lowest total energy. This thesis also <br/>includes calculations on density of states of 2D HgTe. Form the analysis of density of <br/>states results, it is concluded that the material under study is nearly semiconductor <br/>having some edge states in the forbidden energy gap.<br/> |
| 650 ## - SUBJECT ADDED ENTRY--TOPICAL TERM | |
| Topical term or geographic name as entry element | Physics--Calculations--Mercury--Telluride) |
| 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 | 27.09.2022 | 537.4 F5191 | TTH111 | 27.09.2022 | 27.09.2022 | Theses |
