Open AccessMany-body effects of Cu-Phthalocyanine crystal for Solar Cell application
Author(s) -
Abdullahi Lawal,
Ahmed Musa Koma,
Lawissense Dunah Godfrey
Publication year - 2021
Publication title -
iop conference series. earth and environmental science
Language(s) - English
Resource type - Journals
eISSN - 1755-1307
pISSN - 1755-1315
DOI - 10.1088/1755-1315/730/1/012021
Subject(s) - band gap , quasiparticle , perturbation theory (quantum mechanics) , density functional theory , random phase approximation , semiconductor , coulomb , crystal (programming language) , materials science , solar cell , gw approximation , absorption (acoustics) , molecular physics , chemistry , optoelectronics , condensed matter physics , computational chemistry , physics , quantum mechanics , superconductivity , computer science , programming language , electron , composite material
Performance of organic semiconductor material is very sensitive to the reactivity of electrical and optical properties. Structural properties of Cu-Phthalocyanine molecular crystal (β-CuPc) are studied via first-principles approach within density functional theory (DFT) framework. The calculated structural parameters are close to experimental result. Many-body perturbation theory (MBPT) based on convolution of non-interacting Green’s function (G 0 ) and a screened Coulomb interaction (W0), G0W0 approximation were used for quasiparticle (QP) band structure and optical properties calculations. The bandgap value of 1.71 eV calculated with G 0 W 0 +RPA is in good agreement with experimental value. Optical properties calculations show that the results obtained within G0W0 plus random phase approximation (RPA) are close to available experimental results. Interestingly, optical gap of 1.71 eV and strong absorption of β-CuPc in the visible light and ultraviolet regions shows that the investigated material is suitable for optoelectronic and solar cells applications.