First-principles calculation of the structural, electronic, elastic, and optical properties of sulfur-doping ε-GaSe crystal
文献类型：期刊论文
| 作者 | Huang Changbao3 ; Wu Haixin3; Ni Youbao3; Wang Zhenyou3; Qi Ming3; Zhang Chunli3
|
| 刊名 | Chinese Physics. B
 |
| 出版日期 | 2016 |
| 卷号 | 25 |
| 关键词 | S-doping GaSe first-principles linear response mechanical properties |
| ISSN号 | 1674-1056 |
| 其他题名 | First-principles calculation of the structural, electronic, elastic, and optical properties of sulfur-doping ε-GaSe crystal |
| 英文摘要 | The structural, electronic, mechanical properties, and frequency-dependent refractive indexes of GaSe_(1-x)S_x (x = 0, 0.25, and 1) are studied by using the first-principles pseudopotential method within density functional theory. The calculated results demonstrate the relationships between intralayer structure and elastic modulus in GaSe_(1-x)S_x (x = 0, 0.25, and 1). Doping of ε-GaSe with S strengthens the Ga-X bonds and increases its elastic moduli of C_(11) and C_(66). Born effective charge analysis provides an explanation for the modification of cleavage properties about the doping of ε-GaSe with S. The calculated results of band gaps suggest that the distance between intralayer atom and substitution of S_(Se), rather than interlayer force, is a key factor influencing the electronic exciton energy of the layer semiconductor. The calculated refractive indexes indicate that the doping of ε-GaSe with S reduces its refractive index and increases its birefringence. |
| 语种 | 英语 |
| CSCD记录号 | CSCD:5781944 |
| 源URL | [http://ir.hfcas.ac.cn:8080/handle/334002/46537]  |
| 专题 | 中国科学院合肥物质科学研究院 |
| 作者单位 | 1.Anhui Institute of Optics and Fine Mechanics, Chinese Academy of Sciences 2.Anhui Institute of Optics and Fine Mechanics, Chinese Academy of Sciences 3.Anhui Institute of Optics and Fine Mechanics, Chinese Academy of Sciences 4.Anhui Institute of Optics and Fine Mechanics, Chinese Academy of Sciences 5.Anhui Institute of Optics and Fine Mechanics, Chinese Academy of Sciences 6.Anhui Institute of Optics and Fine Mechanics, Chinese Academy of Sciences |
| 推荐引用方式 GB/T 7714 | Huang Changbao,Wu Haixin,Ni Youbao,et al. First-principles calculation of the structural, electronic, elastic, and optical properties of sulfur-doping ε-GaSe crystal[J]. Chinese Physics. B,2016,25. |
| APA | Huang Changbao,Wu Haixin,Ni Youbao,Wang Zhenyou,Qi Ming,&Zhang Chunli.(2016).First-principles calculation of the structural, electronic, elastic, and optical properties of sulfur-doping ε-GaSe crystal.Chinese Physics. B,25. |
| MLA | Huang Changbao,et al."First-principles calculation of the structural, electronic, elastic, and optical properties of sulfur-doping ε-GaSe crystal".Chinese Physics. B 25(2016). |
入库方式： OAI收割
来源：合肥物质科学研究院
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