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Electronic structures and energy band properties of Be- and S-doped wurtzite ZnO

The energy band properties, density of states, and band alignment of the BexZn1−xO1−ySy alloy (Be- and S-doped wurtzite ZnO) are investigated by the first-principles method. BexZn1−xO1−ySy alloy is a direct band gap semiconductor, the valence band maximum (VBM) and the conduction band minimum (CBM) of BexZn1−xO1−ySy are dominated by S 3p and Zn 4s states, respectively. The band gap and lattice constant of BexZn1−xO1−ySy alloy can be modulated by changing the doped content values x and y. With the increase in Be content value x in the BexZn1−xO1−ySy alloy, the band gap increases and the lattice constant reduces, but the situation is just the opposite when increasing the S content value y in the BexZn1−xO1−ySy alloy. Because the lattice constant of Be0.375Zn0.625O0.75S0.25 alloy is well matched with that of ZnO and its energy gap is large compared with that of ZnO, so the Be0.375Zn0.625O0.75S0.25 alloy is suitable for serving as the blocking material for a high-quality ZnO-based device.