半导体导带位置(ECB)计算

1、怎样由禁带宽度Eg粗略计算半导体的导带位置(ECB,VsNHE)经验公式：ECB=X-Ec-Eg/2EVB=ECB+Eg其中，Ec是相对于标准H电极的一个常数，Ec=4.5eV;Eg是半导体的禁带宽度(以实际测量结果为主)；X是半导体内各原子绝对电负性的几何平均值。计算实例如下：对ZnO,Eg=3.2eV,通过后面的附表可查得，X(Zn)=4.45,X(O)=7.54,1+1，d-d所以X=，4.45?7.451=5.79,所以，ECB=5.794.5-3.2/2=-0.31eV,EVB=0.31+3.2=2.89eV;2+3再如对Fe2O3,Eg=2.2eV,X=V4.062?7.453=5

2、.88eV,所以，ECB=5.884.5-2.2/2=0.28eV,EVB=0.28+2.2=2.48eV.与文献给出的数据几乎完全一致，读者可自行验算其他物质。原子绝对电负性附表如下：.43,39,5Q8.23.o8Q.3o.90刀.38,88J4.68,929.20.37J.06.72.81,6.25.25.9494,5.87.22.85.7,19,21.OJ。.I6.89,14.66.83.8o.52.69,71.9.6Q,79.5387.88546549517462445767232344414333,3333.3.34,234.3.4.l3.3.3.3.3.3.3.3.3,4.z3.

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