High throughput computing for high mobility p-type transparent conducting materials
(2019)
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- Authors
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- Abstract
- In this thesis, we investigate transparent conducting materials (TCMs) which are the need of many modern technologies and devices. These are semiconductors which can combine both high visible transparency and electrical conductivity/mobility. While n-type TCMs (oxides) have been utilized in many applications such as solar cells, touch screens etc., their counterpart, p-type TCMs, is performing poorly in carrier mobility. This impedes the development of many modern technologies such as transparent solar cells. We, therefore, target on design of high mobility p-type TCMs. Using DFT in combination with other computational methods, we suggest new practical design principles for high mobility p-TCMs, particularly oxides. We hope that these principles can accelerate progress in this field, especially in the era of computational materials sciences nowadays. Moreover, we also extend our vision by exploring non-oxide zone instead of being bound to the traditional space of oxides. We set up high throughput computing framework based on DFT and beyond DFT methods such as hybrid functional, GW, electron-phonon (el-ph) interaction, semi-classical transport. Starting from a large database of (> 34000) crystalline structures, we implement a series of computations for non-oxide compounds and sort out some materials showing positive potentiality (searching for “a needle in a haystack”). In final, several candidates including BP, CaTe and Li3Sb are identified as promising p-type TCMs. These binary compounds exhibit p-type dopability, low hole effective mass (high hole mobility) and high transparency in thin-film samples. Our results might inspire future works and convince researchers in the community that “there is still plenty of room” for high mobility p-type TCMs in non-oxide space.
- Affiliations
UCLouvain SST/IMCN - Institute of Condensed Matter and Nanosciences
Citations
Ha, V. A. (2019). High throughput computing for high mobility p-type transparent conducting materials. https://hdl.handle.net/2078.5/58400