Accurate description of the electronic structure of organic semiconductors by GW methods

作者：Marom Noa

来源：Journal of Physics: Condensed Matter , 2017, 29(10): 103003.

DOI：10.1088/1361-648X/29/10/103003

• electronic structure
• organic semiconductors
• GW
• DFT
• electronic excitations

Electronic properties associated with charged excitations, such as the ionization potential (IP), the electron affinity (EA), and the energy level alignment at interfaces, are critical parameters for the performance of organic electronic devices. To computationally design organic semiconductors and functional interfaces with tailored properties for target applications it is necessary to accurately predict these properties from first principles. Many-body perturbation theory is often used for this purpose within the GW approximation, where G is the one particle Green's function and W is the dynamically screened Coulomb interaction. Here, the formalism of GW methods at different levels of self-consistency is briefly introduced and some recent applications to organic semiconductors and interfaces are reviewed.

• 出版日期2017-3-15