摘要
采用密度泛函理论的平面波超软赝势计算方法,对不同W掺杂浓度下β-Ga2O3的导电性能进行研究.计算了β-Ga2(1-x)W2x O3(x=0,0.0625,0.125)的优化参数、总态密度和能带结构.结果表明,W掺入β-Ga2O3使Ga2(1-x)W2x O3材料的体积增大,总能量升高,稳定性降低.当W的掺杂量较小时,其电子迁移率较大,导电性能也很强.当增加W的掺杂量,Ga2(1-x)W2x O3材料的平均电子有效质量就略有增大,能隙变得越窄,这与实验的变化趋势相一致.
The conductivity of W-doped β-Ga2O3is investigated by using the ultra-soft pseudopotential（USP） approach of the plane-wave based upon density functional theory. The optimized structural parameters, total electron density of states, and energy band structures of β-Ga2（1-x）W2x O3（x = 0, 0.0625, 0.125） are calculated. It is found that the volumes are slightly increased and the total energies are going up in the Ga2（1-x）W2x O3system with increasing W-doping concentration, which causes the system instability. When the W concentration is smaller, the calculated conductivity and electronic mobility are higher, but when the W concentration is increased, the average electron efiective mass becomes bigger and the energy gap becomes narrower. The results are consistent with experimental data.
出处
《物理学报》
SCIE
EI
CAS
CSCD
北大核心
2014年第5期332-338,共7页
Acta Physica Sinica
基金
国家自然科学基金(批准号:61176043
11204090
61078046)
广东省战略性新兴产业专项资金(批准号:2012A080304016)
华南师范大学青年教师培育基金(批准号:2012KJ018)资助的课题~~
