Hello, A new project on the LCRC cluster has been requested. Please forward the information on to the LCRC Allocation sub-committee. Applicant's name: Maria Chan Applicant's institution: ANL Applicant's division: NST Project Name: PerovPV Project title: Designing intermediate band hybrid perovskite solar cells Associated funding: LDRD Other Systems: None for this project Science: Intermediate band solar cells allow the absorption of photons at lower energies than the band gap, which are usually wasted. Hybrid perovskites such as methylammonium lead halides are promising new solar cell materials. The goal of this project is to screen for dopants which will produce an intermediate band in various perovskite solar cell materials, using density functional theory calculations. Project description: We will use DFT calculations to evaluate the density of states of doped hybrid perovskites (ABX3). Different combinations of cation dopants on A and B sites will be evaluated, and the anions X will be Cl and Br. These dopant calculations will require a supercell with about 100 atoms, relaxations with volume changes, and static calculations to obtain the density of states. The dopant screening will amount to 200 calculations of 2000 core-hours each. For promising dopants, spin orbit coupling will be included in the DFT calculations, to confirm the desirability. This will amount to 10 calculations of 5000 core-hours each. The total request is 200*2000 + 10*5000 = 450 000. Using the projector-augmented wave method, only valence electrons will be included which reduces computational costs. We will use well-established DFT codes VASP, which use a plane wave basis set and real space grids respectively. For large systems such as nanostructures, VASP has been tested on Fusion for computation involving systems with up to 7000 electrons. For routine calculations, hard scaling efficiency of 70%-80% has been demonstrated for 64 to 128 cores compared to 8 cores, thus enabling efficient calculations of large numbers of configurations. Industry partnership: Project URL: Requested allocation: 450000 Q1: 0 Q2: 0 Q3: 250000 Q4: 200000 Justification: Storage requirements: The requester has used undetermined amount hours of their initial startup project. In addition to approving an initial amount, please specify a Category and Subcategory for this project. For a list of the current selection of approved categories, please see: https://wiki.lcrc.anl.gov/wiki/Processes/Categories Once the Allocation committee has approved the project, please go to the Project Management page to create it: https://accounts.lcrc.anl.gov/projects.php Thank You, The LCRC Accounts System