The electronic structures and optical properties of β-Ga_2O_3 and Si-and Sn-doped β-Ga_2O_3 are studied using the GGA + U method based on density functional theory. The calculated bandgap and Ga 3d-state peak of β-...The electronic structures and optical properties of β-Ga_2O_3 and Si-and Sn-doped β-Ga_2O_3 are studied using the GGA + U method based on density functional theory. The calculated bandgap and Ga 3d-state peak of β-Ga_2O_3 are in good agreement with experimental results. Si-and Sn-doped β-Ga_2O_3 tend to form under O-poor conditions, and the formation energy of Si-doped β-Ga_2O_3 is larger than that of Sn-doped β-Ga_2O_3 because of the large bond length variation between Ga–O and Si–O. Si-and Sn-doped β-Ga_2O_3 have wider optical gaps than β-Ga_2O_3, due to the Burstein–Moss effect and the bandgap renormalization effect. Si-doped β-Ga_2O_3 shows better electron conductivity and a higher optical absorption edge than Sn-doped β-Ga_2O_3, so Si is more suitable as a dopant of n-type β-Ga_2O_3, which can be applied in deep-UV photoelectric devices.展开更多
PhCH2)3Sn·(O2CC5H4N)·(H2O)]n was synthesized by the reaction of 4-pyridine car-boxylic acid with the tribenzyltin o xide and was characterized by IR,1 H NMR and MS.Its crystal structure was determined by X-r...PhCH2)3Sn·(O2CC5H4N)·(H2O)]n was synthesized by the reaction of 4-pyridine car-boxylic acid with the tribenzyltin o xide and was characterized by IR,1 H NMR and MS.Its crystal structure was determined by X-ray single crystal diffraction.The crystal belongs to monoclinic.The space group P21 /c with unit cell parameters a=1.2241(8)nm,b=0.9660(6)nm,c=2.3708(15)nm,β=102.722(12)°,V=2.734(3)nm3,Z =4,Dc=1.298g·cm-3 .In crystal,the tin atom rendered five-coordinate in a trigo nal bipyramidal structure which is b ridged by 4-pyridine carboxy-late into one-dimensional chain polymers.展开更多
基金Project supported by the Science and Technology Program of Guangdong Province,China(Grant No.2015B010112002)the Science and Technology Project of Guangzhou City,China(Grant No.201607010250)
文摘The electronic structures and optical properties of β-Ga_2O_3 and Si-and Sn-doped β-Ga_2O_3 are studied using the GGA + U method based on density functional theory. The calculated bandgap and Ga 3d-state peak of β-Ga_2O_3 are in good agreement with experimental results. Si-and Sn-doped β-Ga_2O_3 tend to form under O-poor conditions, and the formation energy of Si-doped β-Ga_2O_3 is larger than that of Sn-doped β-Ga_2O_3 because of the large bond length variation between Ga–O and Si–O. Si-and Sn-doped β-Ga_2O_3 have wider optical gaps than β-Ga_2O_3, due to the Burstein–Moss effect and the bandgap renormalization effect. Si-doped β-Ga_2O_3 shows better electron conductivity and a higher optical absorption edge than Sn-doped β-Ga_2O_3, so Si is more suitable as a dopant of n-type β-Ga_2O_3, which can be applied in deep-UV photoelectric devices.
文摘PhCH2)3Sn·(O2CC5H4N)·(H2O)]n was synthesized by the reaction of 4-pyridine car-boxylic acid with the tribenzyltin o xide and was characterized by IR,1 H NMR and MS.Its crystal structure was determined by X-ray single crystal diffraction.The crystal belongs to monoclinic.The space group P21 /c with unit cell parameters a=1.2241(8)nm,b=0.9660(6)nm,c=2.3708(15)nm,β=102.722(12)°,V=2.734(3)nm3,Z =4,Dc=1.298g·cm-3 .In crystal,the tin atom rendered five-coordinate in a trigo nal bipyramidal structure which is b ridged by 4-pyridine carboxy-late into one-dimensional chain polymers.
