罗文铭, 邵志刚, 杨谋. 单层含硫空位MoS2光伏效应的第一性原理研究[J]. 华南师范大学学报(自然科学版), 2019, 51(4): 7-13. doi: 10.6054/j.jscnun.2019057
引用本文: 罗文铭, 邵志刚, 杨谋. 单层含硫空位MoS2光伏效应的第一性原理研究[J]. 华南师范大学学报(自然科学版), 2019, 51(4): 7-13. doi: 10.6054/j.jscnun.2019057
LUO Wenming, SHAO Zhigang, YANG Mou. A First Principle Study of the Photogalvanic Effect of Monolayer MoS2 with Sulfur Vacancies[J]. Journal of South China Normal University (Natural Science Edition), 2019, 51(4): 7-13. doi: 10.6054/j.jscnun.2019057
Citation: LUO Wenming, SHAO Zhigang, YANG Mou. A First Principle Study of the Photogalvanic Effect of Monolayer MoS2 with Sulfur Vacancies[J]. Journal of South China Normal University (Natural Science Edition), 2019, 51(4): 7-13. doi: 10.6054/j.jscnun.2019057

单层含硫空位MoS2光伏效应的第一性原理研究

A First Principle Study of the Photogalvanic Effect of Monolayer MoS2 with Sulfur Vacancies

  • 摘要: 基于非平衡态格林函数——密度泛函理论,采用第一性原理研究方法,对单层含硫空位MoS2的光伏效应进行了研究.利用能带图和联合态密度分析单层含硫空位MoS2的光响应函数.结果表明:对于单层含硫空位的MoS2,线偏光电流效应不明显,而圆偏光电流效应比较明显.计算模拟了随偏振角(相位角)变化的光响应函数,计算结果符合唯象理论.单层含硫空位的MoS2可被应用于新型电子和光电子器件中,为进一步认识单层硫空位MoS2的光电流效应提供了新的理论基础.

     

    Abstract: The photogalvanic effect of monolayer molybdenum disulfide (MoS2) with sulfur vacancies is investigated with first-principle calculations based on the density functional theory within the nonequilibrium Green's function formalism. A detailed analysis of the behavior of photoresponse is given based on the band structure and joint density of states. The results reveal that the linear photovoltaic effect (LPGE) is unconspicuous and the circular photogalvanic effect (CPGE) is obvious. The variation of photoresponse function with polarization angle (phase angle) is simulated and the calculation results are consistent with the phenomenological theory. The monolayer MoS2 with sulfur vacancies can be applied to novel electronic and optoelectronic devices, which provides a new theoretical basis for further understanding the photogalvanic effect of the monolayer MoS2 with sulfur vacancies.

     

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