Ihtisham Ahmad Butt,  BS (Hons Physics),  2014-2018,  Supervised by Dr. Masood Yousaf <br/><br/>
First-principles calculations on electronic properties of two dimensional mercury telluride 
/ Ihtisham Ahmad Butt 
 - Lahore :  Division of Science & Technology, University of Education  2018 
 - 84 p.   CD 
<br/><br/> 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/> 
<br/><br/><label>ISBN: </label>hbk 
<br/><br/><label>Subjects--Topical Terms: </label><br/>Physics--Calculations--Mercury--Telluride) 
<br/><br/><label>Dewey Class. No.: </label>537.4  / F5191