AB Initio Analysis of Calcium Titanium Oxide Perovskite Material for Photovoltaic Applications
Faculty Mentor(s) Name(s)
Hasitha Mahabaduge
Abstract
Calcium Titanium Oxide () perovskites are well known for their high dielectric constant, allowing them to be widely used in electronic applications. The perovskite also exhibits ferroelectric properties and photocatalytic activity. In this case, is a perovskite that has been well studied, proving it to be a valuable reference for this paper and various photovoltaic applications. Avogadro, a powerful crystallography tool, was used to create the base crystal structures. The crystal structure was then used in combination with GAMESS, an Ab Initio simulation, to predict the physical properties of the perovskite. Methods outlined in this paper were used to assess simulations' applicability to less studied substances such as Methylammonium Lead Iodide in addition to Calcium Titanium Oxide.
Start Date
27-3-2024 9:00 AM
End Date
27-3-2024 10:45 AM
Location
Magnolia Ballroom
AB Initio Analysis of Calcium Titanium Oxide Perovskite Material for Photovoltaic Applications
Magnolia Ballroom
Calcium Titanium Oxide () perovskites are well known for their high dielectric constant, allowing them to be widely used in electronic applications. The perovskite also exhibits ferroelectric properties and photocatalytic activity. In this case, is a perovskite that has been well studied, proving it to be a valuable reference for this paper and various photovoltaic applications. Avogadro, a powerful crystallography tool, was used to create the base crystal structures. The crystal structure was then used in combination with GAMESS, an Ab Initio simulation, to predict the physical properties of the perovskite. Methods outlined in this paper were used to assess simulations' applicability to less studied substances such as Methylammonium Lead Iodide in addition to Calcium Titanium Oxide.