湖北大学学报（自然科学版）
湖北大學學報（自然科學版）
호북대학학보（자연과학판）
Journal of Hubei University（Natural Science Edition）
2015年
6期
540-545,549
,共7页
ZnO%高压%第一性原理计算%电子结构%光学特点
ZnO%高壓%第一性原理計算%電子結構%光學特點
ZnO%고압%제일성원리계산%전자결구%광학특점
ZnO%high pressure%first principle calculations%electronic structure%optical properties
基于DFT的第一性原理计算含间隙锌Zni点缺陷的ZnO体系的晶体结构、电子结构及光学性质随压强变化的规律.结果表明,晶格常数随压强增加而线性减小,原因是压力的增加导致晶胞体积减小.对电子结构和光学性质的研究发现,体系的最小带隙宽度随压强的增加而线性增加,光谱的峰位随压强的变化出现不同的能移,在3.0~4.7 eV光子能量范围内,压强变化对介电峰和吸收峰强度的影响显著.
基于DFT的第一性原理計算含間隙鋅Zni點缺陷的ZnO體繫的晶體結構、電子結構及光學性質隨壓彊變化的規律.結果錶明,晶格常數隨壓彊增加而線性減小,原因是壓力的增加導緻晶胞體積減小.對電子結構和光學性質的研究髮現,體繫的最小帶隙寬度隨壓彊的增加而線性增加,光譜的峰位隨壓彊的變化齣現不同的能移,在3.0~4.7 eV光子能量範圍內,壓彊變化對介電峰和吸收峰彊度的影響顯著.
기우DFT적제일성원리계산함간극자Zni점결함적ZnO체계적정체결구、전자결구급광학성질수압강변화적규률.결과표명,정격상수수압강증가이선성감소,원인시압력적증가도치정포체적감소.대전자결구화광학성질적연구발현,체계적최소대극관도수압강적증가이선성증가,광보적봉위수압강적변화출현불동적능이,재3.0~4.7 eV광자능량범위내,압강변화대개전봉화흡수봉강도적영향현저.
Here report first-principle calculations on the variations of the crystal structure,electronic structure and optical properties of the ZnO containing Zni versus pressure. The results showed that the lattice constants decreased linearly with the increase of pressure,and the reason was that the increase of pressure induced the decrease of the cell volume. By the study of electronic and optical properties,it was found that the minimum energy band gap of the system increased linearly with the increase of pressure,and the peak positions of the optical spectrums had different energy shifts with the increase of pressure. In the energy range of 3.0-4.7 eV,the influences of high pressure on the strengths of the absorption and dielectric peaks were remarkable.
