Lopez-Bezanilla Alejandro, Littlewood Peter B
Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, United States.
Argonne National Laboratory, 9700 S. Cass Avenue, Lemont, Illinois 60439, United States.
Nano Lett. 2021 May 26;21(10):4287-4291. doi: 10.1021/acs.nanolett.1c00549. Epub 2021 May 11.
Excellent photovoltaic performance is predicted in a pentagonal covalent network of Si in a hollow structure exhibiting both thermal and dynamical stability. Consisting of a combination of sp and sp hybridized Si atomic orbitals, the GW0 computed band structure shows an indirect band gap near the zone edge and also a manifold of directly absorbing transitions at frequencies in the window of visible light, in distinction with conventional Si. Hydrogenation of a single sp site is predicted to lead to a robust local magnetic moment. We find a low formation energy at low pressure that is compatible with other experimentally known phases, suggesting that a stable phase might be obtained.
预测在具有热稳定性和动力学稳定性的中空结构的五边形硅共价网络中具有优异的光伏性能。由sp和sp杂化的硅原子轨道组合而成，GW0计算的能带结构显示在区域边缘附近有一个间接带隙，并且在可见光窗口的频率处有许多直接吸收跃迁，这与传统硅不同。预测单个sp位点的氢化会导致强大的局部磁矩。我们发现在低压下形成能较低，这与其他实验已知相兼容，表明可能获得稳定相。
