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《Acta Physica Sinica》 2014-05
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Theoretical study of the effect of W-doping on the conductivity of β-Ga_2O_3

Zheng Shu-Wen;Fan Guang-Han;He Miao;Zhao Ling-Zhi;Laboratory of Nanophotonic Functional Materials and Devices,Institute of Opto-electronic Materials and Technology,South China Normal University;  
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.
【Fund】: 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~~
【CateGory Index】: TN304.2
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