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+TODO: First-principles calculations indicate that the conduction-band minimum (CBM) + tends to float in interstitial channels of SiC. + +# DOPING AND IMPURITY ENGINEERING OF 4H-SiC + +## Doping and impurity engineering of 4H-SiC used in modern electronics + +在 h 位和 k 位的施主杂质电离能差别很大，但受主杂质的电离能几乎一样。 + +n 型掺杂一般使用 N，N 的浓度在很大的范围内可以控制，并且几乎全部电离。 + +但 Al 的电离随着掺杂浓度变化而变化，从 $10^{14}$ cm^-3 到 $10^{19}$ cm^-3，电离率从 90% 到 5%。 +如果掺杂浓度继续增加，电离率会因为 VRH 效应继续增加。 + +TODO: VRH 是什么？ + +Al 掺杂导致的是一个二重简并的能级。可以共掺一个具有相似对称性的杂质（IVB 杂质，例如 Ti），使得杂质能级互相微扰而降低 Al 的杂质能级，更容易电离。 +在 Si 面在富 C 的情况下，更容易掺 Al。 + +一些间隙位杂质（I 族）也可以被用于 p 型掺杂。 + +除了电离不充分，本征缺陷的补偿作用也降低了掺 Al 的效果（减少了电导率）。 +VC2+ 会导致 Fermi level pinning 从而补偿。 +TODO: 这是什么？l +外延后，C 离子注入并退火可以缓解这个问题。 +注入 H 原子也可以缓解这个问题，但 H 与 VC 形成的团簇不是热稳定的，因此需要其他方法辅助（光照射、电荷注入等）。 + +曾经使用钒来中和非故意掺杂。 + +## Doping of 4H-SiC for quantum technologies + +6H 中的杂质的量子特性没有被广泛研究过，因此 6H 的生长技术还不成熟。 + +大多数杂质的能级分裂导致的 ZPL 位于红外，因此可以用于通讯。 + +本文认为，可以用于发光的色心都不是热稳定的。 + +TODO: 哪里来的结论？ + +# DEFECTS AND DEFECT ENGINEERING OF 4H-SiC + +## Zero-dimensional defects + +在 p 型和 n 型的 4H-SiC 中，C 空位和 C 位 Si 是最常见的零维缺陷。 diff --git a/quantum information/Impurities and defects in 4H silicon carbide.pdf b/SiC/Impurities and defects in 4H silicon carbide.pdf similarity index 100% rename from quantum information/Impurities and defects in 4H silicon carbide.pdf rename to SiC/Impurities and defects in 4H silicon carbide.pdf diff --git a/SiC/Kick-out diffusion of Al in 4H-SiC: an ab initio study.md b/SiC/Kick-out diffusion of Al in 4H-SiC: an ab initio study.md index 3346f76..21008eb 100644 --- a/SiC/Kick-out diffusion of Al in 4H-SiC: an ab initio study.md +++ b/SiC/Kick-out diffusion of Al in 4H-SiC: an ab initio study.md @@ -31,4 +31,39 @@ Al 扩散的 activation energy 不同的估计不同，大约为 6 到 8 eV。 Al 原子的迁移路径是使用 Cl-NEB 方法计算的。 -关于原子迁移 +关于原子迁移时，作者将它近似看作了各向同性的，使用这个方向计算迁移率： + +$$ + D = D_0 \exp\left(-\frac{E}{kT}\right) +$$ + +其中： + +$$ + D_0 = \frac{z}{6}\alpha^2\nu +$$ + +TODO: 这个公式没有标注引用，不确定定义和推导过程。 + +最后可以算出 $D_0$ 约为 $4.3\tiems10^{4}$ cm^2/s。 + +# RESULTS AND DISCUSSIONS + +TODO: 在 DFT 中，体系总能量是否等于 KS 轨道的能量之和？ +TODO: 在 DFT 中，可否近似认为，当电子数增加时，就会占据更高的 KS 轨道？ +TODO: 在 DFT 中，未被占据的能级是否与空的 KS 轨道有一定关联？是否存在空的 KS 轨道？ + +计算了 C 空位和 Si 位 Al 的 formation energy，包括： +* 极端富 Si 和极端富 C 的情况； +* C 空位位于不同位点的情况； +* 单独 C 空位、单独 Si 位 Al、C 空位和 Si 位 Al 同时存在时的情况。 +* 计算了费米能级不同时的形成能和缺陷的电荷量（实际计算时，可能是先设定电荷量，然后计算对应的形成能和费米能级）。 + +TODO: 复现一部分形成能的计算结果，看看结果是否一致。 +TODO: 使用 NEB 计算迁移路径，看看结果是否一致。 + +类似地，Si 位于间隙位时的情况也计算了。 +只不过，它将这个过程分成了两个部分：一个 kick-out，一个 kick-in，即一个原子先出来，另外一个才能进去。 +另外，代公式，还计算了不同温度下的迁移率。 +结果是，迁移率随富 C 和富 Si 变化不大，而费米能级会影响迁移的机制；主要是间隙位 Si 导致的迁移而不是 C 空位。 + diff --git a/SiC/Molecular beam epitaxy growth and scanning tunneling microscopy study of 2D layered materials on epitaxial graphene silicon carbide.pdf b/SiC/Molecular beam epitaxy growth and scanning tunneling microscopy study of 2D layered materials on epitaxial graphene silicon carbide.pdf new file mode 100644 index 0000000..49864ac --- /dev/null +++ b/SiC/Molecular beam 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