1. High-throughput Computation of Novel Two-dimensional Materials
Jinbo Pan

2. “Moore’s Law” --- Evolution of MOSFET
Trends in digital electronics.
Gordon Moore predicted in 1965:
The transistors in integrated circuits doubled every months.

3. Introdcution to Graphene
A monolayer of carbon atoms tightly packed into a two-dimensional honeycomb lattice.
High specific surface area
High carrier mobility
High thermal conductivity
High opacity
High chemical stability
Strongest material up to now ……

4. Publications related to graphene
Year
Date from web of science

5. Other Hot Two-dimensional Materials
TMDs
M = Ta, Nb, Fe, Co, Mo, …
X = S, Se, Te, … X M
Silicene, germanene …
h-BN
Black phosphorus B
Black phosphorus, WSe2 （Tungsten diselenide）, MoS2 are semiconductor, FeSe2, CoSe2 are ferromagnet, and NbSe2 （niobium， /naɪ'obɪəm/）is superconductor. These different properties provide opportunities to the diversified demand of the future industry.
Semiconductor: Black phosphorus, WSe2, MoS2, …
Ferromagnet: FeSe2, CoSe2 ,…
Superconductor: NbSe2,…

6. More 2D Materials Need to Be Explored
Nature 522 (2015): 274

7. Searching Layered Materials from ICSD Database
Inorganic Crystal Structure Database (ICSD):
Largest inorganic crystal database;
contains about 185,000 structures ;
about 6,000 added annually. 
Strategy on searching 2D materials:
Bulk
Supercell
Bond Connection
Monolayer
Primitive Cell
More than D materials were found.
Results from Haowei Peng

8. Statistics of Elements and Atoms in Primitive Cell
Elements in a primitive cell:
Atoms in a primitive cell:
There are plenty of room for 2D materials with multiple-elements and large primitive cell .

9. Space-groups of 2D Materials in Our Database
P2S6Sn2
HfS3
NiO2
GaSe
PbS
SeTa2
In2Te5
GaPS4
PdSeO3
CoV2O6
10 most common space-groups in our database

10. Building a Database for 2D Materials
Atomic Structure
Electronic Structure
Phonon Spectrum
Thermal conductivity
Elastic modulus
Metal
Semiconductor
Transport property
Electric polarization
Optical property
Superconductor
el-ph coupling
Thermoelectric material
Piezoelectric materials

11. Other Group Focusing on HT 2D-Materials
Prof. Nicola Marzari
arXiv: v1

12. Example: Mechanism of Water-splitting
H+/H2
O2/H2O H2 H+ e-
Water
reduction
Conduction band
e- e- e- e-
2H+ + 2e-  H2
H2O + 2h+  𝟏 𝟐 O2 + 2H+ hν
H2O O2 h+
Water
oxidation
h+ h+ h+ h+
Valence band
Redox reaction: H2O + hν  𝟏 𝟐 O2 + H2

13. How to Find a Good Candidate for Water-splitting?
Thermodynamically stable
Suitable band gap
Suitable band edges
Stable in water

14. Band Levels of Various Semiconductor Materials
ZrO2（zirconium [zɚ'konɪəm]）, TiO2 （titanium）possess suitable band structures. Although CdS (Cadmium ['kædmɪəm]) seems to have a suitable band position and band gap
Both stable and more efficient materials need to be further explored.
Chem. Soc. Rev. 38, 253 (2009)

15. Band Gaps in Our Database (Nonmetallic)

16. Band Edges for Binary 2D Compounds in Our Database
H+/H2
H+/H2

17. Optimal Band Edges for Water Splitting in Our Database
B3Eu2Li3O9
PdSeO3
Br7STa3
PdSe2
BrCuTe
Mn2P2Se6
Br2NbSe2
CoI2
P2S6V2
CuITe2
Br2CdSb2Se3
FePSe3
P2S6Sn2
ClCuTe2
Cl7Nb3Te
PPdSe
ClCuHgS
Bi2PbTe4
NiPSe3
PdS2
BrCuTe2
Cl4Hg4I2S
I3S2SbSn2
P2Si
BiCuP2Se6
Ba2F2Sb2Se4
Co2P2S6
Cl2NbSe2
Bi2GeTe4
H+/H2
O2/H2O
Direct Gap
Indirect Gap
shows the anion of these materials, including O, S, Se, tellurium,P,chlorine,bromine,iodine.
-0.6 eV ≤ CBM ≤ 0 eV; eV ≤ VBM ≤ 1.8 eV

18. Band and PDOS of Monolayer PdSeO3Г X S Y Г
Pd has the largest contribution to the DOS near Ef level.

19. Outlook High-throughput computations of 2D band structures
Electrochemical and thermodynamic stability analysis
Novel photoelectrochemical cell with 2D heterostructures
Other application of these 2D-materials

20. Acknowledgements Advisor: Collaborators: Funding: Computing resource:
Qimin Yan
Haowei Peng
Jie Yu
John P. Perdew
Funding:
Computing resource:

21. Thank you for your attention

22. PDOS of PdSeO3 on Pd