FIRST PRINCIPLES STUDY OF STRUCTURAL, ELECTRONIC AND OPTICAL

PROPERTIES OF TRIVALENT ELEMENTS DOPED IN TIN DIOXIDE

Aamir Hussain
Roll No. 4002
M.Phil (Physics)
Session 2015-2017

Supervisor: Dr. Muhammad Kashif

Department of Physics
Government College University, Faisalabad
Layout of Presentation

1. Introduction
2. Motivation
3. Objectives
4. Density functional theory(DFT)
5. Flow diagram
6. WEIN2k code
7. Results and Discussion
8. Conclusions
 1.1 Tin dioxide (SnO2)

I. SnO2: n type semiconductor

II. Wide and direct band gap (3.6 e V)

III. Large Excitation Binding Energy (130 meV)

IV. Transparent conductive oxide (TCO)

V. High Transparency in visible region

VI. Environmental friendly

VII.It is resistant to acid, alkali and chemical corrosion and improve

 1.2 Transparent Conductive Oxides (TCOs)
 Characteristics of TCO
• High transparency in visible region
• High electrical conductivity
• Low absorption in visible region
• Low reflectivity
 TCOs materials
• CuAlO2
• ZnO
• In2O3
• Cd2O
• SnO2
 1.3 Applications of SnO2

I. Optoelectronics devices (flat panel display,

solar cells)

II. Used as a transparent conducting electrode in

solar cells.

III. Gas sensors.

IV. Smart windows

V. Touch screens
1.4 Structure of SnO2

Lattice Constant a = b = 4.737

c=3.186

Space group P42/mnm(No. 136)

Lattice angles α = β=γ = 900

Rutile- SnO2 Structure
Position of Sn (0,0,0) and (1/2, 1/2,
1/2)

Position of O (±(u, u, 0); ±(1/2+u,

1/2-u, 1/2)
 1.5 Effect of Doping on TCOs

 By doping process
• Crystal structure

• Fermi level shifting

• Convert to n or p type semiconductor

• Structural properties( lattice constant, Unit cell Volume)

• Electronic properties (DOS, Band gap)

• Optical properties (absorption, reflectivity, refractive index etc)

 2. Motivations

• SnO2 is a TCO

• Inexpensive

• Stability

• To know the effect of TB-mBJ functional on pure and doped (Al, Y) on SnO2

• To the time no theoretical work of Y doped SnO2 has been reported yet
 3. Objectives

I. To study the optimized structure of trivalent elements (Al, Y) doped

in SnO2

II. To study the band gap, density of states and optical properties of
trivalent elements (Al, Y) doped in SnO2

III. To compare the band gap and other properties of trivalent

elements (Al, Y) doped SnO2
 4. Density functional theory(DFT)

• Wave function
• Schrodinger’s equation
H  T  V  U 
 N  2 
 r   U  r , r   E
2 N N

      V i i j
 i  2mi  i ij

• Hohenberg-Kohn Theorems
• Kohn-Sham equation
• Exchange-Correlation potential
• FP-LAPW
5. Flow diagram
START

SnO2 have n-type semiconductor

WIEN2K Program based on DFT

To study the structural, optical and electronic properties of To study the structural, optical and electronic properties
SnO2 without doping of SnO2 with doping of trivalent elements

GGA PBEsol, TB-mBJ approximation

functional will be used

Run SCF cycle

Optimization of structural properties

To determine the band structure and DOS

Optical properties
 6. WEIN2k Code

• Based on www

• Structure generation

• Step by step initialization

• SCF calculation

• Tasks
6.1 Key parameters for initialization
Supercells 2x2x1, 2x2x2

K points for pure SnO2 800

Irreducible generated 47
10 10 10 ( k mesh)
K Points with doping 200
Irreducible generated = 6
2 2 4 (k mesh)
Convergence energy 0.0001 eV

Cut off energy -7 Ry

RKmax 7.0