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CHEM413 Assignment

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CHEM413 Assignment

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pustudydiaries
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© © All Rights Reserved
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PONDICHERRY UNIVERSITY

Chinna Kalapet, Kalapet, Puducherry-605014

SUBJECT : CHEM413 ASSIGNMENT


YEAR : 2024 - 2025

To:
Dr. M. M. Balakrishna Rajan
DEPARTMENT OF CHEMISTRY
Pondicherry University

From:
Nanditha K
Adithya
Lalu
Akshaya
Anupam
Bera
Arivazhaga
nE
Bhuvanesw
ari
Gayathri
Shaji
Mugilan M
Priya R
1. Sketch the Honeycomb lattice and mark the primitive lattice unit cell
The hexagonal lattice (sometimes called triangular lattice) is one of the five two-
dimensional Bravais lattice types.The symmetry category of the lattice is
wallpaper group p6m. The primitive translation vectors of the hexagonal lattice
form an angle of 120° and are of equal lengths,
|a1|=|a2|=a
The reciprocal lattice of the hexagonal lattice is a hexagonal lattice in reciprocal
space with orientation changed by 90° and primitive lattice vectors of length
g=4π/a√3

Honeycomb point set as a hexagonal lattice with a two-atom basis. The gray
rhombus is a primitive cell. Vectors a1 and a2 are the primitive translation
vectors.
The honeycomb point set is a special case of the hexagonal lattice with a two-
atom basis.The centers of the hexagons of a honeycomb form a hexagonal lattice,
and the honeycomb point set can be seen as the union of two offset hexagonal
lattices.
In nature, carbon atoms of the two-dimensional material graphene are arranged
in a honeycomb point set.

2. Depict the nodal properties of π-type crystal orbitals at the special


points.
NODAL PROPERTIES OF π-TYPE CRYSTAL ORBITALS AT THE SPECIAL
POINTS:

NOTE:
 π orbitals are formed from the pz orbitals of carbon atom.
 They have distinct nodal properties in the special points of Brillouin zone.
 Special points: K-point and K′-point
 The π orbitals in the graphene are delocalized over the carbon atoms in
the 2D lattice leading to the Dirac cone at the K and K′-points in the
Brillouin zone

At K point:
Wavefunction:
The wavefunction at the K point is a linear combination of the atomic orbitals
from the two sublattices (A and B) of the graphene honeycomb structure.
Nodal Structure:
In the vicinity of the K point, the π orbitals exhibit a nodal structure with regions
of destructive interference, leading to a zero probability of finding an electron
along certain directions in the graphene sheet. This nodal structure is crucial for
the formation of the Dirac cone and the zero effective mass for the electrons at
this point.

At K’ point:
Wavefunction:
The wavefunction at the K’ point is similarly a linear combination of atomic
orbitals, but with a different phase compared to the K point. This phase
difference leads to a mirror symmetry between the wavefunctions at the K and
K’ points.
Nodal Structure:
The nodal properties of the π orbitals at the K’ point are essentially the same as
at the K point but the reversed symmetry. The destructive interference is again
evident along specific directions, forming another Dirac cone.
Visualizing the nodal properties:
 In the vicinity of the K point or K’ point, the nodal lines in the π orbitals
can be thought of as lines of zero amplitude where the wavefunction
cancels out due to interference. These nodal lines form a pattern that is
symmetric to the crystal lattice.
Near the Dirac points, the electronic states behave as if the electrons are
massless, and the π orbitals themselves have this distinct nodal feature that is
characteristic of the Dirac equation in condensed matter physics.

3. Electronic band structure of graphene

Graphene is a semimetal whose conduction and valence bands meet at the Dirac
points, which are six locations in momentum space, the vertices of its hexagonal
Brillouin zone, divided into two non-equivalent sets of three points.
The 2pz orbitals are orthogonal to the other orbitals at all the points in Brillouin
zone. This gives 2pi bands and 6 sigma bands in the band structure. At Γ the C 2s
does not mix by symmetry with C 2px and 2py. σ1 is purely C2s bonding at Γ,
while σ2 and σ3 are antibonding 2p at Γ.
At Γ, the π band is purely bonding and the π* band is antibonding.
At M, the π band is weakly bonding and the π* band is weakly antibonding.
At K the π and π* bands are both nonbonding and become degenerate, thus the
bands just touch.
At K and K’ the π and π* touch these are called Dirac points.

4. What is Density of States (DOS) :


 It's essential number of different states at particular energy level that
electrons are allowed allowed to to occupy that energy level.
 DOS is the number of electron state per unit volume per unit energy.
 The free motion of carriers is limited to three, two, one spatial dimensions,
even zero dimension in semiconductor.
 By applying semiconductor statistics to system on three dimensions, the
density of states in 2D material (l.e graphene) must be known.
 In graphene(2D material), density of State (DOS) shows unique characters
due to the structure and symmetry of material.
Total Density of States (DOS) :

 The total DOS near the Dirac point (E=0) Increases linearly with energy in
graphene, due to linear dispersion relationship between energy and
momentum.

Formula of the density of state in 2D ( Graphene) is given by,


2
( √ 2m E ) 2
mL E
D(E)= L=
2
2 ⋅π ℏπ

Here “m” is the effective mass of the electron

 The DOS is zero at the Dirac point (where E=0) and it’s increase when we
moves away from this point.

[Plot of Density of states(DOS) V/s Energy]

Projected Density of States (PDOS) :


 It provides insight into which atomic orbital contribute to the total DOS.
 Generally in graphene , the P-orbital ( P x& P y ) of carbon atoms primarily
responsible for conductivity .
 Near the Dirac point (E=0) ,the P-orbital of carbon atoms dominate the
electronic states .
 In graphene the PDSO for carbon’s P-orbital typically shows a peak near
the fermi level and reflects the behaviour of the π -bands.
 sp² hybridized orbitals form bonding ( π ) and antibonding ( π *) bands.
Bonding π -band is filled, while anti-bonding π * band is empty.

 In an ideal graphene sheet ,the peaks which we got from the plot will be
symmetric as all carbon atoms contribute equally to the DOS .
6. Sketch the crystal overlap population

(a) Crystal orbital overlap population of H -Se bond


(b) atomic-projected density of states of in Se mono-layer with adsorbed H atom.
Red solid line represents Se 4pz band center and red dash line is the Fermi level,
respectively. Blue and yellow regions are antibonding states below the Fermi
level (The center of Se-4pz bands is relative to the Fermi level of 3d -TM doping).

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