Kavli Affiliate: Kristin A. Persson | First 5 Authors: Paul K. Todd, Matthew J. McDermott, Christopher L. Rom, Adam A. Corrao, Jonathan J. Denney | Summary: In sharp contrast to molecular synthesis, materials synthesis is generally presumed to lack selectivity. The few known methods of designing selectivity in solid-state reactions have limited scope, such as […]
Kavli Affiliate: Ting Xu | First 5 Authors: Ting Xu, Zi-Shuai Wang, Xuan-Hua Li, Wei E. I. Sha, | Summary: Understanding and quantifying the main loss factors affecting the power conversion efficiency of perovskite solar cells are urgently needed. In this work, based on semiconductor physics, the expressions of bulk and surface recombination currents are […]
Kavli Affiliate: Feng Wang | First 5 Authors: Haifeng Ji, Feng Wang, Jinru Chen, Zhilin Li, | Summary: This paper presents a new parameter free partially penalized immersed finite element method and convergence analysis for solving second order elliptic interface problems. A lifting operator is introduced on interface edges to ensure the coercivity of the […]
Kavli Affiliate: Joel E. Moore | First 5 Authors: Tessa Cookmeyer, Johannes Motruk, Joel E. Moore, , | Summary: At strong repulsion, the triangular-lattice Hubbard model is described by $s=1/2$ spins with nearest-neighbor antiferromagnetic Heisenberg interactions and exhibits conventional 120$^circ$ order. Using the infinite density matrix renormalization group and exact diagonalization, we study the effect […]
Kavli Affiliate: Kristin A. Persson | First 5 Authors: Casper W. Andersen, Rickard Armiento, Evgeny Blokhin, Gareth J. Conduit, Shyam Dwaraknath | Summary: The Open Databases Integration for Materials Design (OPTIMADE) consortium has designed a universal application programming interface (API) to make materials databases accessible and interoperable. We outline the first stable release of the […]
Kavli Affiliate: Michael F. Crommie | First 5 Authors: Hongyuan Li, Shaowei Li, Mit H. Naik, Jingxu Xie, Xinyu Li | Summary: Transition metal dichalcogenide (TMD) moir’e heterostructures provide an ideal platform to explore the extended Hubbard model1 where long-range Coulomb interactions play a critical role in determining strongly correlated electron states. This has led […]
Kavli Affiliate: Peidong Yang | First 5 Authors: Li Na Quan, Yoonjae Park, Peijun Guo, Mengyu Gao, Jianbo Jin | Summary: Organic-inorganic layered perovskites are two-dimensional quantum wells with layers of lead-halide octahedra stacked between organic ligand barriers. The combination of their dielectric confinement and ionic sublattice results in excitonic excitations with substantial binding energies […]
Kavli Affiliate: Peidong Yang | First 5 Authors: Li Na Quan, Yoonjae Park, Peijun Guo, Mengyu Gao, Jianbo Jin | Summary: Organic-inorganic layered perovskites are two-dimensional quantum wells with layers of lead-halide octahedra stacked between organic ligand barriers. The combination of their dielectric confinement and ionic sublattice results in excitonic excitations with substantial binding energies […]
Kavli Affiliate: Jeffrey B. Neaton | First 5 Authors: Raisa-Ioana Biega, Marina R. Filip, Linn Leppert, Jeffrey B. Neaton, | Summary: Halide double perovskites with alternating silver and pnictogen cations are an emerging family of photoabsorber materials with robust stability and band gaps in the visible range. However, the nature of optical excitations in these […]
Kavli Affiliate: Kristin A. Persson | First 5 Authors: Rachel Woods-Robinson, Vladan Stevanović, Stephan Lany, Karen N. Heinselman, Kristin A. Persson | Summary: In materials science, it is often assumed that ground state crystal structures predicted by density functional theory are the easiest polymorphs to synthesize. Ternary nitride materials, with many possible metastable polymorphs, provide […]