Point Defects and p-Type Doping in ScN from First Principles
Point Defects and p-Type Doping in ScN from First Principles
复制标题
DOI：
10.1103/physrevapplied.9.034019
复制
发表时间：
2018-03-22
影响因子：
4.6
通讯作者：
Oba, Fumiyasu
中科院分区：
文献类型：
--
作者：
Kumagai, Yu;Tsunoda, Naoki;Oba, Fumiyasu
氮化钪（ScN）作为岩盐氮化物的原型和纤锌矿族IIIa氮化物的潜在对应物已被深入研究。它在光电子学、热电学、自旋电子学和压电学等各个领域的应用也有很大的前景。我们从理论上研究了体性质，带边位置，化学稳定性和点缺陷，即，使用Heyd-Scuseria-Ernzerhof混合泛函的ScN的本征缺陷、非故意掺杂的杂质和p型掺杂剂。我们发现几个迷人的行为：（i）一个高水平的价带最大值，（ii）最低的形成能量之间的二元氮化物，（iii）高形成能量的原生点缺陷，（iv）低形成能量的施主型杂质，和（v）的p型转换镁掺杂。此外，我们发现的Burstein-Moss位移的起源通常观察到的ScN。我们的工作揭示了SCN在其技术应用方面的基本理解。
Scandium nitride (ScN) has been intensively researched as a prototype of rocksalt nitrides and a potential counterpart of the wurtzite group IIIa nitrides. It also holds great promise for applications in various fields, including optoelectronics, thermoelectrics, spintronics, and piezoelectrics. We theoretically investigate the bulk properties, band-edge positions, chemical stability, and point defects, i.e., native defects, unintentionally doped impurities, and p-type dopants of ScN using the Heyd-Scuseria-Ernzerhof hybrid functional. We find several fascinating behaviors: (i) a high level for the valence-band maximum, (ii) the lowest formation energy among binary nitrides, (iii) high formation energies of native point defects, (iv) low formation energies of donor-type impurities, and (v) a p-type conversion by Mg doping. Furthermore, we uncover the origins of the Burstein-Moss shift commonly observed in ScN. Our work sheds light on a fundamental understanding of ScN in regard to its technological applications.