Hello, A yearly allocation for the LCRC cluster has been requested with the following updated information: Submitter/PI: Alejandro Lopez Bezanilla Project Name: DopingP Division: MSD Project title: Transport Properties Of Doped Phosphorene Nanoribbons Associated funding: Other Systems: Science: I will perform a numerical study of electronic transport properties of chemically modified phosporene monolayers. By means of first-principle calculations a self-consistent scattering potential will be derived for substitutions with rows II and III elements. The quantum-mechanical Landauer-Buttiker approach will be used to evaluate the conductivities of doped systems with various impurity concentrations. Quantum interference effects at zero temperature will be modeled to show the effect on the band gap of randomly distributed defects over 1 micrometer long P nanoribbons. The expected mobility gaps created upon doping may lead to greater efficiency in the design of new black-P based devices. Project description: The project is progressing based on two types on calculations related to both electronic structure and transport properties of defected phosphorene structures. A large set of defected structures ranging from substitutional doping to vacancies are in progress. The code used for the first-principles calculations is SIESTA running in Blues. Multiples job running on one or two nodes for several days (non-stop) are submitted. The performance is good considering the large number of atoms in each super-cell. The transport calculations are submitted over 16 nodes in Blues for several hours each. More defects are being modelled currently and approximately 225k hours of computational time are estimated to complete the study. We expect to finish the study with the next 3 quarters. Industry partnership: Project URL: Current FY Hours Used: undetermined amount New FY Requested allocation: 225000 Q1: 75000 Q2: 75000 Q3: 75000 Q4: 0 Justification: Storage requirements: 1 TB Thank You, The LCRC Accounts System