diff --git a/TODO.md b/TODO.md deleted file mode 100644 index 03ef60c..0000000 --- a/TODO.md +++ /dev/null @@ -1,26 +0,0 @@ -* [ ] 文本 - * [ ] method - * [x] 几个外延片 - * [x] 中文 - * [x] 英文 - * [x] 调整语言 - * [x] 拉曼实验 - * [x] 中文 - * [x] 英文 - * [x] 调整语言 - * [x] 模型总述 - * [ ] 无缺陷和点缺陷的模型大小、结构 - * [x] 中文 - * [ ] 英文 - * [ ] 填充数据和引用 - * [ ] 面缺陷的模型大小、结构 - * [ ] 第一性原理计算和声子计算的工具 - * [x] 中文 - * [ ] 英文 - * [ ] 填充数据和引用 -* [ ] 实验 - * [ ] 实验 - * [ ] 测试不同片子的背面 LOPC,确认它们的掺杂是否相同 - * [ ] 拟合 - * [ ] 拟合最后一次正入射的结果,确定峰位移与掺杂等的关系 - * [ ] 拟合带 LOPC 的 LO diff --git a/paper/main.typ b/paper/main.typ index 5df2f11..2119fe6 100644 --- a/paper/main.typ +++ b/paper/main.typ @@ -53,3 +53,5 @@ #include "others/default.typ" #bibliography("./ref.bib", title: "Reference", style: "american-physics-society") + +#include "todo.typ" diff --git a/paper/method/default.typ b/paper/method/default.typ index ffe4fe7..ff22717 100644 --- a/paper/method/default.typ +++ b/paper/method/default.typ @@ -63,21 +63,22 @@ Three types of models were established: defect-free models, point defect models, 此外,还有人提出,N 替换 C、C 替换 Si 的模型(引用), 此结构除了 h 位与 k 位的区别以外,还需要考虑发生替换的两个原子位于面内还是面外(将会导致对称性的不同)。 -The defect-free and point defect models were established +The defect-free and point defect models were established using supercells with dimensions of $12.4 #sym.angstrom times 10.7 #sym.angstrom times 10.1 #sym.angstrom$, containing approximately 128 atoms. This supercell size was found sufficient for accurately capturing the phonon properties of both defect-free and point-defect-containing 4H-SiC, as the calculated phonon frequencies for the defect-free model deviated by less than 5% from experimental values, - and further increasing the cell size yielded negligible improvements. -Twelve point defect configurations were investigated, + and further enlargement of the supercell yielded negligible changes. +Twelve point defect models were constructed, including Si vacancies (V#sub[Si]-h and V#sub[Si]-k), C vacancies (V#sub[C]-h and V#sub[C]-k), - nitrogen substitions on C cites (N#sub[C]-h and N#sub[C]-k), - aluminum substitutions on Si cites (Al#sub[Si]-h and Al#sub[Si]-k), - and nitrogen substitutions on C sites followed by C substitutions on Si site - (N#sub[C]C#sub[Si]-i-h, N#sub[C]C#sub[Si]-i-k, N#sub[C]C#sub[Si]-o-h and N#sub[C]C#sub[Si]-o-k), - where -h and -k denote the quasi-hexagonal and quasi-cubic sites, - and -i and -o denote the in-plane and out-of-plane configurations, respectively. + N substitutions at C sites (N#sub[C]-h and N#sub[C]-k), + Al substitutions at Si sites (Al#sub[Si]-h and Al#sub[Si]-k), + and complex defects involving N substitution at a C site followed by C substitution at a Si site + @gerstmann_formation_2003 + (N#sub[C]C#sub[Si]-i-h, N#sub[C]C#sub[Si]-i-k, N#sub[C]C#sub[Si]-o-h and N#sub[C]C#sub[Si]-o-k). +Here, the suffixes -h and -k denote the quasi-hexagonal and quasi-cubic sites, respectively, + while -i and -o denote the in-plane and out-of-plane configurations. (图:a k 位与 h 位对比 b 面内与面外对比) diff --git a/paper/ref.bib b/paper/ref.bib index 3e17153..62ddf5f 100644 --- a/paper/ref.bib +++ b/paper/ref.bib @@ -665,3 +665,21 @@ CNKICite: 6}, pages = {353001}, file = {PDF:/home/chn/Zotero/storage/BQNQVQBX/Togo et al. - 2023 - Implementation strategies in phonopy and phono3py.pdf:application/pdf}, } + +@article{gerstmann_formation_2003, + title = {Formation and annealing of nitrogen-related complexes in {SiC}}, + volume = {67}, + copyright = {http://link.aps.org/licenses/aps-default-license}, + issn = {0163-1829, 1095-3795}, + url = {https://link.aps.org/doi/10.1103/PhysRevB.67.205202}, + doi = {10.1103/PhysRevB.67.205202}, + language = {en}, + number = {20}, + urldate = {2025-06-28}, + journal = {Physical Review B}, + author = {Gerstmann, U. and Rauls, E. and Frauenheim, Th. and Overhof, H.}, + month = may, + year = {2003}, + pages = {205202}, + file = {PDF:/home/chn/Zotero/storage/5U5BPLCX/Gerstmann et al. - 2003 - Formation and annealing of nitrogen-related complexes in SiC.pdf:application/pdf}, +} diff --git a/paper/todo.typ b/paper/todo.typ new file mode 100644 index 0000000..a1b7af0 --- /dev/null +++ b/paper/todo.typ @@ -0,0 +1,34 @@ += TODO + +#import "@preview/cheq:0.2.2": checklist +#show: checklist + +- [ ] 文本 + - [ ] method + - [x] 几个外延片 + - [x] 中文 + - [x] 英文 + - [x] 调整语言 + - [x] 拉曼实验 + - [x] 中文 + - [x] 英文 + - [x] 调整语言 + - [x] 模型总述 + - [x] 无缺陷和点缺陷的模型大小、结构 + - [x] 中文 + - [x] 英文 + - [x] 填充数据和引用 + - [ ] 点缺陷画图 + - [ ] 面缺陷的模型大小、结构 + - [ ] 第一性原理计算和声子计算的工具 + - [x] 中文 + - [ ] 英文 + - [ ] 填充数据和引用 + - [ ] 杂项 + - [ ] N#sub[C]C#sub[Si] 有什么好处? +- [ ] 实验 + - [ ] 实验 + - [ ] 测试不同片子的背面 LOPC,确认它们的掺杂是否相同 + - [ ] 拟合 + - [ ] 拟合最后一次正入射的结果,确定峰位移与掺杂等的关系 + - [ ] 拟合带 LOPC 的 LO