School of Materials Science and Engineering, Changchun University of Science and Technology , Changchun 130022, China.
State Key Lab of Excited State Processes, Changchun Institute of Optics, Fine Mechanics and Physics, Chinese Academy of Sciences , Changchun 130033, China.
ACS Appl Mater Interfaces. 2017 Apr 12;9(14):12608-12616. doi: 10.1021/acsami.7b01354. Epub 2017 Apr 3.
Shallow acceptor states in Mg-doped CuAlO and their effect on structural, electrical, and optical properties are investigated by combining first-principles calculations and experiments. First-principles calculations demonstrate that Mg substituting at the Al site in CuAlO plays the role of shallow acceptor and has a low formation energy, suggesting that Mg doping can increase hole concentration and improve the conductivity of CuAlO. Hall effect measurements indicate that the hole concentration of the Mg-doped CuAlO thin film is 2 orders of magnitude higher than that of undoped CuAlO. The best room temperature conductivity of 8.0 × 10 S/cm is obtained. A band gap widening is observed in the optical absorption spectra of Mg-doped CuAlO, which is well supported by the results from first-principles electronic structure calculations.
通过第一性原理计算和实验相结合，研究了 Mg 掺杂 CuAlO 中的浅受主态及其对结构、电学和光学性质的影响。第一性原理计算表明，Mg 在 CuAlO 中取代 Al 位起浅受主作用，且形成能较低，表明 Mg 掺杂可以提高空穴浓度，改善 CuAlO 的电导率。霍尔效应测量表明，Mg 掺杂 CuAlO 薄膜的空穴浓度比未掺杂 CuAlO 高 2 个数量级。获得了最佳的室温电导率 8.0×10 S/cm。在 Mg 掺杂 CuAlO 的光学吸收谱中观察到带隙展宽，这与第一性原理电子结构计算的结果很好地吻合。
