【摘要】 采用第一性原理密度泛函理论法研究了纤锌矿结构AlN中掺杂不同含量Er后的晶体结构和压电性能。计算结果表明,随着掺杂Er原子数比x由0增加到25%,ErxAl1-xN晶体的晶胞参数、晶胞体积和键长显著增大,压电性能得到提升。当x=25%时,ErxAl1-xN体系的压电常数d33为8.67pC/N,比纯AlN提高了79.5%,为未来AlN压电薄膜材料研究领域提供了更多可选材料。更多还原

【Abstract】 The crystal structure and piezoelectric properties of wurtzite AlN doped with different contents of Er were studied by using the first-principles density functional theory in this paper.The calculation results show that ErxAl1-xN crystal cell parameters,crystal cell volume and bond length of the ErxAl1-xN crystalin crease significantly with the increase of the number of doped Er atoms from 0 to 25%,and the piezoelectric properties are also improved.When x = 25%,the piezoelectric constant d33 of ErxAl1-xN system is 8.67 pC/N,which is 79.5% higher than that of the pure AlN.The Er-doped AlN provide us an alternative material for piezoelectric thin film in the future.更多还原