Programme

O.2 -- Oral, VCTP-49

Date: Tuesday, 30 July 2024

Time: 11:50 - 12:15

Recent achievement of first-principles studies for applications in solar cell devices

Dang Minh Triet

School of Education, Can Tho University, Viet Nam

Urgent global energy demand and the climate crisis lead to a global drive of seeking renewable and sustainable energy sources such as solar energy to reduce the cost of generating electricity and endure energy security. However, due to the limited commercial light-to-energy conversion efficiency of current conventional solar cell materials, the need of developing advanced nanostructured materials to enhance the efficiency of solar absorbers to exceed the Shockley-Queisser limit is crucial for the next-generation solar cell devices. Two-dimensional (2D) materials such as silicene, boron nitride, molybdenum disulfide (MoS2), phosphorene, and transition metal dichalcogenides (TMDs) with unique electronic, optical, and spintronic properties received enormous attention in the semiconductor industry. Among this class of materials, blue phosphorene, cadmium selenide (CdSe), rhenium dichalcogenides (ReS2) and their related morphological configurations with tunable band gaps and highly mobile charge carriers are considered as potential candidates for applications in photovoltaic devices. Here, using first-principles calculations with some available experimental observations, I would like to review our group’s recent interesting achievements of optical and transport properties upon introducing different types of vacancies or structural modification to the hosted materials. We employ the generalized gradient approximation with the Perdew-Burke-Ernzerhof (PBE) and the hybrid density functional theory model functionals such B3LYP, HSE06, M06-2X as exchange-correlation functionals with or without van der Waals approximations to compute the equilibrium structure, vibration spectra and optoelectronic properties of several TMD materials. We also evaluate the impact of vacancies and material deformations on device performance using the non-equilibrium Green function formalism with density functional based tight-binding methods. The polaronic or excitonic states formed by these investigated materials, on the one hand, induce more new absorption frequencies in the visible light range; on the other hand, they reduce or increase the current passing through these scattering regions depending on their morphology. Our results highlight the sensitivity of the chosen materials in applications for solar cell devices. 1. MT Dang, NVA Duy, A Zaccone, P Schall, VA Dinh, “Structural modification enhances the optoelectronic properties of defect blue phosphorene thin films”, Journal of Physics: Condensed Matter, 34(28), 285702 (2022). 2. MT Dang, PTB Thao, TTN Thao, et. al., “First-principles study of electronic and optical properties of small edge-functionalized penta-graphene quantum dots”, AIP Advances, 12(6), 065008 (2022). 3. M van der Laan, et. al., “Stacking-order-dependent excitonic properties reveal interlayer interactions in bulk ReS2”, ACS Photonics, 10(9), 3115-3123 (2023). 4. PV Nhat, M.T. Dang, et. al., “Polaronic defect enhances optoelectronic and transport properties of blue phosphorene quantum dots using first-principles methods”, Computational Materials Science, 241, 113020 (2024). 5. N.V. Si, M.T. Dang, et. al., “Optoelectronic properties of nitrogen doped hexagonal graphene quantum dots: a first principles study”, ACS Omega, 24(9), 20056-20065 (2024).

Presenter: Dang Minh Triet