Using first-principles approach, we calculated the band gaps of wurtzite ${\mathrm{Be}}_{1-x}$Cd${}_x\mathrm{O}$ ternary alloy and the band offset of the lattice matched $\mathrm{ZnO}/{\mathrm{Be}}_{0.44}{\mathrm{Cd}}_{0.56}\mathrm{O}\left[11\overline{2}0\right]$ heterojunction, where the modified Becke–Johnson semi-local exchange was used to determine the band gap and the coherent potential approximation was applied to deal with doping effect in disordered alloys. The $\mathrm{ZnO}/{\mathrm{Be}}_{0.44}{\mathrm{Cd}}_{0.56}\mathrm{O}$ heterojunction was determined to have a type II band alignment, with valence and conduction band offset being 0.28 and 0.50 eV, respectively. The calculation approach and procedure demonstrated here can be used to predict the band offset of more lattice matched semiconductor heterojunctions.

使用第一性原理，我们计算了纤锌矿的带隙 ${\mathrm{是}}_{\mathrm{1个}-X}$光盘${}_X\mathrm{Ø}$三元合金与晶格的能带偏移匹配 $\mathrm{氧化锌}/{\mathrm{是}}_{0.44}{\mathrm{光盘}}_{0.56}\mathrm{Ø}\left[\mathrm{1个}\mathrm{1个}\overline{2}0\right]$异质结，其中使用改良的Becke-Johnson半局部交换确定带隙，并使用相干势近似来处理无序合金中的掺杂效应。的$\mathrm{氧化锌}/{\mathrm{是}}_{0.44}{\mathrm{光盘}}_{0.56}\mathrm{Ø}$确定异质结具有II型能带对准，其价态和导带偏移分别为0.28和0.50 eV。本文演示的计算方法和过程可用于预测更多晶格匹配的半导体异质结的带隙。