平均键能方法在应变层异质结带阶研究中的应用

APPLLICATIONS OF AVERAGE-BOND-ENERGY METHOD IN STRAINED\|LAYER HETEROJUNCTION BAND OFFSET 

将平均键能方法推广应用于应变层异质结的带阶研究 .通过流体静压力应变和单轴应变对带阶参量Emv作用的仔细研究 ,发现平均带阶参量Emv,av=Em-Ev ,av在不同应变状态下基本上保持不变 .因此 ,在应变层带阶参量Emv的计算中 ,只需计算其发生应变前体材料的带阶参量Emv,o值并引用形变势b和SO裂距Δ0 的实验值 ,通过简便的代数运算得到应变层的Emv值 ,从而方便地预言不同应变层异质结的带阶 .该简化计算方案计算量小 。

We have extended the average\|bond\|energy method to the study of strained\|layer heterojunction band offset. Through a careful study of the effect of hydrostatic strain and uniaxial strain on band offset parameter \%E\%\-\{mv\}, we find that the average band offset parameter \%E\%\-\{mv,av\}(\%E\%\-\{mv,av\}=\%E\%\-\{m\}-\%E\%\-\{v,av\}) is largely kept unchanged under different strain conditions. So, in the calculation of strained\|layer band offset parameter \%E\%\-\{mv\}, it is only required the unstrained band offset parameter \%E\%\-\{mv,0\}, a deformation parameter \%b\% and the experimental value of spin\|orbit splitting \%Δ\%\-0 to calculate the value of strained\|layer \%E\%\-\{mv\} by simple algebraic operation. Obviously, it will be very convenient to calculate the valence band offset of heterojunction. The simplifed calculation scheme has the characteristic of small calculation amount and the calculation reliability can be improved by using the experimental value.