diff --git a/TODO.md b/TODO.md index 2097912..03ef60c 100644 --- a/TODO.md +++ b/TODO.md @@ -8,7 +8,7 @@ * [x] 中文 * [x] 英文 * [x] 调整语言 - * [ ] 模型总述 + * [x] 模型总述 * [ ] 无缺陷和点缺陷的模型大小、结构 * [x] 中文 * [ ] 英文 diff --git a/paper/method/default.typ b/paper/method/default.typ index 2f48f52..ffe4fe7 100644 --- a/paper/method/default.typ +++ b/paper/method/default.typ @@ -64,34 +64,25 @@ Three types of models were established: defect-free models, point defect models, 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 - with a size of $12.4 #sym.angstrom times 10.7 #sym.angstrom times 10.1 #sym.angstrom$, + with dimensions of $12.4 #sym.angstrom times 10.7 #sym.angstrom times 10.1 #sym.angstrom$, containing approximately 128 atoms. -This size should be large enough to calculate phonon properties for defect-free and point defect 4H-SiC, - since the defect-free results obtained with these models were within 5% errors of the experimental data, - and further increasing the model size did not improve the accuracy. -Twelve point defect models were considered, including Si vacancies (V#sub[Si]), - C vacancies (V#sub[C]), nitrogen substitutions (N#sub[Si]), and aluminum substitutions (Al#sub[C]). -Considering the symmetry of 4H-SiC, which is p63mc (cite), - there are two different sites, k and h, - which can be approximated as cubic (k) or hexagonal (h) based on the local environment. - -For point defect models, we considered five different structures, - including Si vacancies (V#sub[Si]), C vacancies (V#sub[C]), - nitrogen substitutions (N#sub[Si]), aluminum substitutions (Al#sub[C]), - and the structure of a nitrogen substitute carbon and carbon substitute silicon (N#sub[C]C#sub[Si]) - which is proposed by xxx (ref) to be a possible structure of nitrogen doping. - -Besides, - - - -For surface defect models, larger models where used to ensure the accuracy of the phonon properties. - +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, + 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. (图:a k 位与 h 位对比 b 面内与面外对比) - +For surface defect models, larger models where used to ensure the accuracy of the phonon properties. 因此对于无缺陷和点缺陷的模型,我们使用 xxA x xxA x xxA 的模型大小。