Cases

Showcasing our successful calculation cases in materials science, catalysis, energy and other fields

Charge Doping and Transport in Organic Semiconductors

Charge Doping and Transport in Organic Semiconductors - Figure 1

Charge Doping and Transport in Organic Semiconductors - Figure 2

Research Background

The development of organic electronic devices urgently requires a controllable way to stably improve the conductivity of organic semiconductor materials

Computational Method

Symmetry broken DFT, Ab initio molecular dynamics AIMD

Key Findings

Interaction between organic semiconductors and dopant molecules, different mechanisms of charge doping, and the effect of dynamic behavior on transport activation energy

Published in: Adv. Sci., AEM, JMCC, etc.

Carrier Excitation in Organic Photovoltaic Systems

Carrier Excitation in Organic Photovoltaic Systems - Figure 1

Carrier Excitation in Organic Photovoltaic Systems - Figure 2

Research Background

Optimize the organizational structure of organic heterojunctions to improve photovoltaic efficiency

Computational Method

TDDFT excited state calculation, Non-adiabatic molecular dynamics NAMD

Key Findings

Ordered/disordered organizational structures between polymers/molecules and their effects on excited states, exciton separation and recombination

Published in: JPCB, JPCC, etc.

Heterogeneous Catalysis of Olefin Polymerization

Heterogeneous Catalysis of Olefin Polymerization - Figure 1

Heterogeneous Catalysis of Olefin Polymerization - Figure 2

Research Background

Explore new heterogeneous catalytic systems and mechanisms for olefin polymerization

Computational Method

DFT, transition state calculation, metadynamics structure sampling

Key Findings

Environment of active sites, catalytic structure, and their effects on polymerization reactions

Published in: ACS Catalysis, JC, Macromolecule, etc.

Properties and Electronic Structure of Organic-Inorganic Perovskite Materials

Properties and Electronic Structure of Organic-Inorganic Perovskite Materials - Figure 1

Properties and Electronic Structure of Organic-Inorganic Perovskite Materials - Figure 2

Research Background

Luminescence properties of new perovskite materials

Computational Method

Hybrid functional, electron orbital coupling

Key Findings

Band structure, band gap, excited state charge distribution

Published in: AM, etc.

Electronic Structure of 2D Materials

Electronic Structure of 2D Materials - Figure 1

Electronic Structure of 2D Materials - Figure 2

Research Background

Strain modulation of luminescence properties of monolayer/bilayer 2D materials

Computational Method

GW band structure calculation

Key Findings

Band gap and band structure changes caused by tensile and compressive strain

Published in: ACS NANO, etc.

Mechanical Properties of MOF Materials

Mechanical Properties of MOF Materials - Figure 1

Mechanical Properties of MOF Materials - Figure 2

Research Background

Mechanical properties of new MOF materials

Computational Method

DFT total energy/stress calculation, molecular dynamics simulation

Key Findings

Mechanical modulus of MOF materials and microstructural changes under tension

Published in: AFM, etc.

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