AI 中文总结
研究采用DFPT+U方法计算应变ZnO的载流子迁移率与光吸收，发现[1̄10]方向4.8%单轴拉伸应变可提升室温电子迁移率19%且不影响可见光吸收，证明适度应变可优化其性能。
AI 中文摘要
载流子迁移率和光吸收是氧化物半导体在透明柔性显示器中的关键性能参数。我们采用新开发的含自洽哈伯德修正的密度泛函微扰理论（DFPT+U），研究应变氧化锌（ZnO）中声子限制的电子输运和声子辅助的光吸收。该无参数方法同时考虑电子-声子相互作用和在位关联效应，在三种不同单轴应变方向下计算电子结构与声子色散。沿[1̄10]方向施加最高4.8%的单轴拉伸应变，可使室温电子迁移率提升19%，同时可见光范围内的光吸收基本保持不变。这些结果表明，适度应变可选择性增强载流子输运而不降低光学透明度，且DFPT+U是预测宽禁带氧化物应变依赖输运与光学性质的有效框架，对应变工程显示器及光电子应用具有重要意义。
英文摘要
Carrier mobility and optical absorption are key performance parameters of oxide semiconductors in transparent and flexible displays. We use a newly developed density-functional perturbation theory with a self-consistent Hubbard correction (DFPT+U) to study phonon-limited electron transport and phonon-assisted optical absorption in strained zinc oxide (ZnO). This parameter-free approach accounts for electron-phonon interactions and on-site correlation effects simultaneously. Electronic structures and phonon dispersions are computed under three distinct uniaxial strain directions. Uniaxial tensile strain up to 4.8% along [\bar110] is found to increase the room-temperature electron mobility by 19% while leaving visible-range optical absorption essentially unchanged. These results demonstrate that moderate strain can selectively enhance carrier transport without degrading optical transparency, and establish DFPT+U as an effective framework for predicting strain-dependent transport and optical properties in wide-band-gap oxides with implications for strain-engineered display and optoelectronic applications.
Comments12 pages, 9 figures
