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1. 内蒙古大学理工学院物理系,内蒙古 呼和浩特,010021
2. 内蒙古师范大学物理系,内蒙古 呼和浩特,010022
收稿日期:2002-01-28,
修回日期:2002-05-30,
纸质出版日期:2002-09-20
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郭子政, 梁希侠, 班士良. ZnSe及ZnSe/GaAs异质结构中压力导致的直接禁带向间接禁带的转变[J]. 发光学报, 2002,23(5): 456-460
GUO Zi-zheng, LIANG Xi-xia, BAN Shi-liang. Direct Gap-Indirect Gap Transformation of ZnSe and ZnSe/GaAs Heterojunction Structures under Hydrostatic Pressure[J]. Chinese Journal of Luminescence, 2002,23(5): 456-460
郭子政, 梁希侠, 班士良. ZnSe及ZnSe/GaAs异质结构中压力导致的直接禁带向间接禁带的转变[J]. 发光学报, 2002,23(5): 456-460 DOI:
GUO Zi-zheng, LIANG Xi-xia, BAN Shi-liang. Direct Gap-Indirect Gap Transformation of ZnSe and ZnSe/GaAs Heterojunction Structures under Hydrostatic Pressure[J]. Chinese Journal of Luminescence, 2002,23(5): 456-460 DOI:
用经验赝势方法计算了体ZnSe以及ZnSe/GaAs单异质结系统中ZnSe外延层Γ、
X、L
等特殊对称点导带底能量随压力的变化。结果表明
同Si、Ge、GaAs等半导体材料不同
ZnSe的X点导带底具有正的压力系数
但比Γ点的压力系数小
这是ZnSe材料以及ZnSe基异质结构材料发生直接禁带向间接禁带的转变时所需转变压力较大的根本原因。研究了ZnSe/GaAs异质结构中晶格失配造成的应变对外延层Γ、
X、L
对称点压力系数的影响
表明这种晶格失配造成的应变可以极大地减小ZnSe外延层材料由直接禁带向间接禁带的转变压力。
It has been pointed out that the exponential decrease with pressure of the photoluminescence intensity around 3GPa observed in ZnSe/ZnCdSe superlattices and quantum wells can not be explained by the direct-gap indirect-gap transformation because the direct-gap indirect-gap transformation pressures are estimated as 13.7GPa for ZnSe and 7GPa for ZnSe/Zn
1-x
Cd
x
Se(
x
=0.26) superlattices and quantum wells. But till now
no detailed calculations for the transformation pressures have been reported for the ZnSe-based heterostructures. In order to understand better the properties of ZnSe and ZnSe-based heterostructures under pressure
we studied the hydrostatic pressure dependence of the Γ
X
and
L
energy band minima for bulk ZnSe and the ZnSe epilayer of ZnSe/GaAs heterostructures using the empirical pseudopotential method. The pseudopotential form factors at various pressures are obtained by scaling the atmospheric pseudopotential form factors in terms of the electron effective mass or the energy-gap and the results show that the method of the energy-gap scaling
which is proposed in this paper for the first time
is better than the electron-effective-mass scaling. The transformation pressures of bulk ZnSe and the ZnSe/GaAs epilayer are calculated as 13.5GPa and 9.5GPa with the energy-gap scaling. By fitting the curves of the energy band minima versus pressure
we also obtained the pressure coefficients of the Γ
X
and
L
energy band minima of bulk ZnSe. The corresponding pressure coefficients are 0.211 3eV/GPa
0.071 4eV/GPa and 0.153 5eV/GPa respectively. It can be seen that the pressure coefficient of the X minima of ZnSe is positive
which is different from that of Si
Ge and GaAs semiconductor materials. On the other hand
the pressure coefficient of the X minima of ZnSe is smaller than that of the Γ minima
so the transformation from direct-gap semiconductor to indirect-gap semiconductor of bulk ZnSe can still occur but needs much greater pressure. It is also shown that the pressure coefficients of the ZnSe epilayer in a ZnSe/GaAs heterostructure are obviously affected by the build-in strain caused by lattice-mismatch between the epilayer and the substrate. This is the reason why the transformation pressure is larger for ZnSe-based heterostructure materials.
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