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The End
Growth Simulations of Single Crystal Perovskite Alloys; Charles Tahan Slide 32

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Future Work
Growth Simulations of Single Crystal Perovskite Alloys; Charles Tahan Slide 31

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Results/Analysis
Growth Simulations of Single Crystal Perovskite Alloys; Charles Tahan Slide 30

Results/Analysis
Growth Simulations of Single Crystal Perovskite Alloys; Charles Tahan Slide 29

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Results/Analysis
Growth Simulations of Single Crystal Perovskite Alloys; Charles Tahan Slide 28

Results/Analysis
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Growth Simulations of Single Crystal Perovskite Alloys; Charles Tahan Slide 27

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Growth Simulations of Single Crystal Perovskite Alloys; Charles Tahan Slide 26
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Results/Analysis
R, growth rate (# adatoms/MC time)
0.2
0.1
0
kT=0.025
kT=0.1
kT=0.2
kT=0.6
kT=1.0
kT=1.4
kT=1.8
kT=2.0
Zoom in: Long−Range Model, Rock Salt: F
Growth Rate vs. Change in Chemical Potential G
20x20x60
Hsubstrate=20, salt
JI5 runs/data point
−0.1
−0.75 −0.65 −0.55 −0.45 −0.35 −0.25
∆µ

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Results/Analysis
R, growth rate (# adatoms/MC time)
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kT=0.05
kT=0.1
kT=0.2
kT=0.6
kT=1.0
kT=1.4
kT=1.8
kT=2.0
Long−Range Model, Rock Salt: S
Growth Rate vs. Change in Chemical Potential G
20x20x60 lattice
Hsubstrate=20, salt
JI5 runs/data point
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−2.5
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Growth Simulations of Single Crystal Perovskite Alloys; Charles Tahan Slide 25

Results/Analysis
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Growth Simulations of Single Crystal Perovskite Alloys; Charles Tahan Slide 24

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Results/Analysis
Nearest−Neighbor Model, Rock Salt:
Growth Rate vs. Change in Chemical Potential G
R, growth rate (# adatoms/MC time)
0.3
0.2
0.1
0
kT=0.025
kT=0.05
kT=0.1
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kT=0.6
kT=1.0
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kT=2.0
20x20x60 latice
Hsubstrate=20, salt
I10 runs/data point
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Growth Simulations of Single Crystal Perovskite Alloys; Charles Tahan Slide 23

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Results/Analysis
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Growth Simulations of Single Crystal Perovskite Alloys; Charles Tahan Slide 22
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Development & Implementation
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Growth Simulations of Single Crystal Perovskite Alloys; Charles Tahan Slide 21

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Growth Simulations of Single Crystal Perovskite Alloys; Charles Tahan Slide 20
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Growth Simulations of Single Crystal Perovskite Alloys; Charles Tahan Slide 19
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Development & Implementation

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Growth Simulations of Single Crystal Perovskite Alloys; Charles Tahan Slide 18

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Growth Simulations of Single Crystal Perovskite Alloys; Charles Tahan Slide 17
Development & Implementation
(i) list,í Generate a , of all possible events per time step; There
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Growth Simulations of Single Crystal Perovskite Alloys; Charles Tahan Slide 16
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Growth Simulations of Single Crystal Perovskite Alloys; Charles Tahan Slide 15
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Growth Simulations of Single Crystal Perovskite Alloys; Charles Tahan Slide 14

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Methodology
Growth Simulations of Single Crystal Perovskite Alloys; Charles Tahan Slide 13

Background
Only discrete placement
on our perfect 3-d lattice.
Solid-on-Solid (SOS)
restriction for
adatom placement
on the crystal surface.
Periodic Boundary Conditions (PBC)
real adatom in crystal matrix
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Growth Simulations of Single Crystal Perovskite Alloys; Charles Tahan Slide 12

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Growth Simulations of Single Crystal Perovskite Alloys; Charles Tahan Slide 11

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Growth Simulations of Single Crystal Perovskite Alloys; Charles Tahan Slide 10
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Growth Simulations of Single Crystal Perovskite Alloys; Charles Tahan Slide 9

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Background
Perovskite Unit Cell
Crystal Lattice
B Sublattice
B Sublattice with pretty cubes
B atom
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Growth Simulations of Single Crystal Perovskite Alloys; Charles Tahan Slide 8

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Unit Cell, Perovskite Alloy - ABO 3
A atom: fixed Group II metal
B atom: fractional, metals from
O atom: Oxygen
Groups II-VII
can be different elements, ie fractional
fixed: always the same element
no matter the location
within the crystal matrix
Growth Simulations of Single Crystal Perovskite Alloys; Charles Tahan Slide 7
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Background
Growth Simulations of Single Crystal Perovskite Alloys; Charles Tahan Slide 6

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Introduction & Motivation
Growth Simulations of Single Crystal Perovskite Alloys; Charles Tahan Slide 5

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Introduction & Motivation
Growth Simulations of Single Crystal Perovskite Alloys; Charles Tahan Slide 4

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Growth Simulations of Single Crystal Perovskite Alloys; Charles Tahan Slide 3

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Preliminary Overview
Growth Simulations of Single Crystal Perovskite Alloys; Charles Tahan Slide 2