Mekanismer för laddningsöverförings dynamik i material för grön energi

Tidsperiod: 2018-01-01 till 2020-12-31

Projektledare: Biplab Sanyal

Finansiär: Vetenskapsrådet

Bidragstyp: Stöd till forskningsmiljö

Budget: 1 125 000 SEK

This proposal aims to study the dynamics of carriers (electrons and holes) by a novel hybrid quantum-classical method combining time dependent density functional theory and non-adiabatic molecular dynamics simulations. This will enable us to decipher the time scales involved in different complex reaction pathways along with intricate details of the behavior of electrons and ions, which are coupled in a non-trivial manner. Our applications include the studies on photovoltaic and photocatalytic processes in solar cell applications, organometallic-semiconductor interfaces, organometallic-2D materials interface etc. These are quite relevant for applications for environmental friendly green and renewable energy sources urgently needed by our modern society. The participants of this proposal are very well experienced in ab initio theories of materials and developing numerical techniques. The significance of this proposal lies in developing a state-of-the-art technique to decipher many intricate mechanisms in important technological applications, which will help to develop better materials and experimental conditions in future. The outcome of this project is related to the benefit of mankind, especially for the countries of low-income group, where the requirement of cheap and green energy is urgently required to overcome the hazardous and uncontrolled environmental pollution.