First-principles studies on electronic properties of two-dimensional (2D)
mercury telluride (HgTe) are carried out with the help of pseudopotentials based
computational code. 2D materials in the field of material science are very prime for
research interest due to their extraordinary physical and chemical properties. Firstprinciples based calculations are significant among efficient ways to study various
physical properties such as structural, electronic, optical, magnetic properties etc. of a
material. In this presented work, all calculations are performed using Quantum
ESPRESSO code, which is an open source computational package based on density
functional theory, plane wave basis set and pseudopotentials. The different
configurations of the material under consideration are analyzed with VESTA
(Visualization for Electronic and Structural Analysis) package which provides a
complete interface to observe and study structure. With the help of VESTA and
literature review, it is revealed that single layered 2D HgTe has honeycomb hexagonal
lattice in which Hg and Te atoms are bonded together with alternative single and double
covalent bonds. Under no constraint, it shows buckled structure instead of planar. In
the beginning, calculations are performed for relaxation of crystal structure using vcrelax input option in quantum ESPRESSO input file. Aforementioned option allows to
fully relax atomic positions and cell parameters in order to minimize the forces acing
on atoms inside the crystal structure that leads to lowest total energy. This thesis also
includes calculations on density of states of 2D HgTe. Form the analysis of density of
states results, it is concluded that the material under study is nearly semiconductor
having some edge states in the forbidden energy gap.