Ion Migration In Materials Research Articles

Identifying and Understanding the Positive Impact of Defects for Optoelectronic Devices

AbstractDefects are generally regarded to have negative impacts on carrier recombination, charge transport, and ion migration in materials, which thus lower the efficiency, speed, and stability of optoelectronic devices. Meanwhile, lots of efforts which focused on minimizing defects have greatly improved the performances of devices. Then, can defects be positive in optoelectronic devices? Herein, relying on in‐depth understanding of defect‐associated effects in semiconductors, trapping of photo‐generated carriers by defects is applied to enlarge photoconductive gain in photodetection. Therefore, the record photoconductive gain, gain‐bandwidth product, and detection limit are achieved in this photodetector. Exceeding the general concept that defects are harmful, a new view that the defects can be positive in photodetection is identified, which may guide to design high‐performance photodetectors.

An efficient algorithm for finding the minimum energy path for cation migration in ionic materials.

The Nudged Elastic Band (NEB) is an established method for finding minimum-energy paths and energy barriers of ion migration in materials, but has been hampered in its general application by its significant computational expense when coupled with density functional theory (DFT) calculations. Typically, an NEB calculation is initialized from a linear interpolation of successive intermediate structures (also known as images) between known initial and final states. However, the linear interpolation introduces two problems: (1) slow convergence of the calculation, particularly in cases where the final path exhibits notable curvature; (2) divergence of the NEB calculations if any intermediate image comes too close to a non-diffusing species, causing instabilities in the ensuing calculation. In this work, we propose a new scheme to accelerate NEB calculations through an improved path initialization and associated energy estimation workflow. We demonstrate that for cation migration in an ionic framework, initializing the diffusion path as the minimum energy path through a static potential built upon the DFT charge density reproduces the true NEB path within a 0.2 Å deviation and yields up to a 25% improvement in typical NEB runtimes. Furthermore, we find that the locally relaxed energy barrier derived from this initialization yields a good approximation of the NEB barrier, with errors within 20 meV of the true NEB value, while reducing computational expense by up to a factor of 5. Finally, and of critical importance for the automation of migration path calculations in high-throughput studies, we find that the new approach significantly enhances the stability of the calculation by avoiding unphysical image initialization. Our algorithm promises to enable efficient calculations of diffusion pathways, resolving a long-standing obstacle to the computational screening of intercalation compounds for Li-ion and multivalent batteries.

First Principles Simulations of Li Ion Migration in Materials Related to LiPON Electrolytes

In an effort to understand stability and ionic conduction mechanisms in the LiPON family of solid electrolytes, we have carried out first principles calculations of several related crystalline materials. Simulation results include heats of formation, zone center lattice vibrational modes, and activation energies for Li ion migration. In the course of this work, we discovered new stable crystalline forms of Li2PO2N, based on the previously known phosphate chain structure of LiPO3.

First Principles Simulations of Li Ion Migration in Materials Related to LiPON Electrolytes

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