H = E The FHI-aims Group at Duke Volker Blum Tong Zhu Group - - PowerPoint PPT Presentation

▶
h e the fhi aims group at duke
SMART_READER_LITE
LIVE PREVIEW

H = E The FHI-aims Group at Duke Volker Blum Tong Zhu Group - - PowerPoint PPT Presentation

Apr 14, 2023 397 likes •609 views

First Principles for Energy Materials Energy Research Collaboration Workshop William Huhn Duke University May 10th, 2016 Paul Dirac H = E The FHI-aims Group at Duke Volker Blum Tong Zhu Group Leader PV Materials Lead, FHI-aims

slide-1
SLIDE 1

First Principles for Energy Materials Energy Research Collaboration Workshop William Huhn Duke University May 10th, 2016

ˆ HΨ = EΨ

Paul Dirac

slide-2
SLIDE 2

The FHI-aims Group at Duke

Tong Zhu PV Materials Garnett Liu Perovskites William Huhn Spin-Orbit Coupling “Photovoltaics Lead” Victor Yu Electronic Structure Infrastructure (NSF) Ab Initio Materials Simulations Group Hudson Hall, Duke University Raul Laasner Nuclear Spin States NMR Volker Blum Group Leader Lead, FHI-aims Project Formerly: Björn Lange Jan Kloppenburg Tiago Botari

slide-3
SLIDE 3

Photovoltaic Materials

25% efficiency Si Standard material for PV

slide-4
SLIDE 4

Photovoltaic Materials

25% efficiency Expensive and difficult to grow III-V Si Standard material for PV 48% efficiency!

Al Ga In P As Sb

slide-5
SLIDE 5

Photovoltaic Materials

25% efficiency Expensive and difficult to grow CdTe III-V Si Standard material for PV 48% efficiency! Contains toxic elements 23% efficiency

Al Ga In P As Sb

slide-6
SLIDE 6

Photovoltaic Materials

25% efficiency Expensive and difficult to grow CdTe III-V Si Standard material for PV 48% efficiency! Contains toxic elements 23% efficiency

Al Ga In P As Sb

Can we find non-toxic, (relatively) cheap new materials in this class?

slide-7
SLIDE 7

Earth-Abundant, Non-Toxic Photovoltaics

Cu-Zn-Sn-S (12%)

David Mitzi

Non-toxic and (relatively) cheap!

slide-8
SLIDE 8

Earth-Abundant, Non-Toxic Photovoltaics

Cu-Zn-Sn-S (12%) Cu-Ba-Sn-S

David Mitzi

Non-toxic and (relatively) cheap!

Bayram Saparov

slide-9
SLIDE 9

Earth-Abundant, Non-Toxic Photovoltaics

Cu-Zn-Sn-S (12%) Cu-Ba-Sn-S

David Mitzi Tong Zhu

Non-toxic and (relatively) cheap!

Bayram Saparov

slide-10
SLIDE 10

Earth-Abundant, Non-Toxic Photovoltaics

Cu-Zn-Sn-S (12%) Cu-Ba-Sn-S

David Mitzi Tong Zhu

Non-toxic and (relatively) cheap!

Bayram Saparov

Cu-Ba-Sn-Se

slide-11
SLIDE 11

Hybrid Organic-Inorganic Perovskites

Efficiency increased from 12% to 20.1% in only 2 years!

CH3NH3PbI3

Eames et al., Nature Comm. 2015

slide-12
SLIDE 12

Hybrid Organic-Inorganic Perovskites

Efficiency increased from 12% to 20.1% in only 2 years!

CH3NH3PbI3

Garnett Liu Yosuke Kanai (UNC) David Mitzi

Moving to a 2D layered material allows for much larger molecules, improved tunability

AEQTPbBr4

Eames et al., Nature Comm. 2015

slide-13
SLIDE 13

Prediction of Design Parameters with First Principles

AEQT

  • PbBr4 - no SOC
slide-14
SLIDE 14

Prediction of Design Parameters with First Principles

AEQT

  • PbBr4 - no SOC

AEQT

  • PbBr4 - SOC
slide-15
SLIDE 15

Prediction of Design Parameters with First Principles

AEQT

  • PbBr4 - no SOC

AEQT

  • PbBr4 - SOC
slide-16
SLIDE 16

Prediction of Design Parameters with First Principles

AEQT

  • PbBr4 - no SOC

AEQT

  • PbBr4 - SOC

Holes on organic component, electrons on inorganic component? ... good principle for PV (carrier separation)

slide-17
SLIDE 17

Prediction of Design Parameters with First Principles

AEQT

  • PbBr4 - no SOC

AEQT

  • PbBr4 - SOC

First principles reveals spin-orbit coupling is an important design choice to consider Holes on organic component, electrons on inorganic component? ... good principle for PV (carrier separation)

slide-18
SLIDE 18

First Principles for Energy Materials

slide-19
SLIDE 19

Photovoltaic Efficiency Over Time