From the recent experimentally observed conduction band offset and previously reported band gaps,one may deduce that the valence band offset between rutile SnO2 and TiO2 is around 1 eV,with TiO2 having a higher valenc...From the recent experimentally observed conduction band offset and previously reported band gaps,one may deduce that the valence band offset between rutile SnO2 and TiO2 is around 1 eV,with TiO2 having a higher valence band maximum.This implication sharply contradicts the fact that the two compounds have the same rutile structure and the Γ3^+ VBM state is mostly an oxygen p state with a small amount of cation d character,thus one would expect that SnO2 and TiO2 should have small valence band offset.If the valence band offset between SnO2 and TiO2 is indeed small,one may question the correctness of the previously reported band gaps of SnO2 and TiO2.In this paper,using first-principles calculations with different levels of computational methods and functionals within the density functional theory,we reinvestigate the long-standing band gap problem for SnO2.Our analysis suggests that the fundamental band gap of SnO2 should be similar to that of TiO2,i.e.,around 3.0 eV.This value is significantly smaller than the previously reported value of about 3.6 eV,which can be attributed as the optical band gap of this material.Similar to what has been found in In2O3,the discrepancy between the fundamental and optical gaps of SnO2 can be ascribed to the inversion symmetry of its crystal structure and the resultant dipole-forbidden transitions between its band edges.Our results are consistent with most of the optical and electrical measurements of the band gaps and band offset between SnO2 and TiO2,thus provide new understanding of the band structure and optical properties of SnO2.Experimental tests of our predictions are called for.展开更多
采用磁化等离子体的分段线形电流密度卷积(Piecewise Linear Current Density Recursive Convolution,PLCDRC)时域有限差分(Finite-Different Time-Domain,FDTD)算法研究了一维时变磁化等离子体光子晶体的禁带特性。以高斯脉冲为激励源...采用磁化等离子体的分段线形电流密度卷积(Piecewise Linear Current Density Recursive Convolution,PLCDRC)时域有限差分(Finite-Different Time-Domain,FDTD)算法研究了一维时变磁化等离子体光子晶体的禁带特性。以高斯脉冲为激励源,用算法公式所得的电磁波透射系数来讨论了等离子体上升时间、密度、周期常数对其禁带特性的影响。结果表明,改变等离子体上升时间和密度可以实现对禁带的控制。展开更多
基金support from the Beijing Computational Science Research Center (CSRC)supported by the Science Challenge Project (No.TZ2016003)+1 种基金the National Key Research and Development Program of China (No.2016YFB0700700)the Nature Science Foundation of China (No.11634003,51672023,U1930402 )
文摘From the recent experimentally observed conduction band offset and previously reported band gaps,one may deduce that the valence band offset between rutile SnO2 and TiO2 is around 1 eV,with TiO2 having a higher valence band maximum.This implication sharply contradicts the fact that the two compounds have the same rutile structure and the Γ3^+ VBM state is mostly an oxygen p state with a small amount of cation d character,thus one would expect that SnO2 and TiO2 should have small valence band offset.If the valence band offset between SnO2 and TiO2 is indeed small,one may question the correctness of the previously reported band gaps of SnO2 and TiO2.In this paper,using first-principles calculations with different levels of computational methods and functionals within the density functional theory,we reinvestigate the long-standing band gap problem for SnO2.Our analysis suggests that the fundamental band gap of SnO2 should be similar to that of TiO2,i.e.,around 3.0 eV.This value is significantly smaller than the previously reported value of about 3.6 eV,which can be attributed as the optical band gap of this material.Similar to what has been found in In2O3,the discrepancy between the fundamental and optical gaps of SnO2 can be ascribed to the inversion symmetry of its crystal structure and the resultant dipole-forbidden transitions between its band edges.Our results are consistent with most of the optical and electrical measurements of the band gaps and band offset between SnO2 and TiO2,thus provide new understanding of the band structure and optical properties of SnO2.Experimental tests of our predictions are called for.
文摘采用磁化等离子体的分段线形电流密度卷积(Piecewise Linear Current Density Recursive Convolution,PLCDRC)时域有限差分(Finite-Different Time-Domain,FDTD)算法研究了一维时变磁化等离子体光子晶体的禁带特性。以高斯脉冲为激励源,用算法公式所得的电磁波透射系数来讨论了等离子体上升时间、密度、周期常数对其禁带特性的影响。结果表明,改变等离子体上升时间和密度可以实现对禁带的控制。
