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Earth-abundant photovoltaic semiconductor NaSbS2 in the rocksalt-derived structure:A first-principles study

Progress in Natural Science:Materials International 2019年第6期29卷 322-328页

作者： Xian Zhang Menglin Huang Peng Xu Chen-Min Dai Zenghua Cai Dan Han Shiyou Chen Key Laboratory of Polar Materials and Devices (MOE) and Department of Optoelectronics East China Normal University Department of Physics China Three Gorges University Collaborative Innovation Center of Extreme Optics Shanxi University

NaSbS2was recently proposed as a novel photovoltaic semiconductor with earth-abundant component elements,but its fundamental material properties have not been well *** systematical first-principles calculations for its electronic,optical and defect properties were carried out in the present study,and the results show that:i)NaSbS2in the rocksalt-derived structure has a quasi-direct band gap and thus may have long minority carrier lifetime;ii) its absorption coefficients are as high as 10~4～10~5 cm-1for the visible light and almost isotropic despite that the structure is distorted relative to the high-symmetry rocksalt structure;iii) the effective masses of the electron and hole carriers are anisotropic with much larger values along the z direction than in the x-y plane,and hence the orientational control of thin films should be important for enhancing the photovoltaic performance;iv) the valence and conduction band edges of NaSbS2are close to those of CuGaSe2) so the n-CdS/pCuGaSe2device structure can be inherited to form the n-CdS/p-NaSbS2solar cells;v) the acceptor defects (NaSbantisites and Na vacancies) have very high concentration,making the synthesized NaSbS2always be p-type;vi)the S-rich condition can suppress the formation of deep-level donor defects (S vacancies and SbNaantisites) and therefore should be adopted for fabricating high-efficiency NaSbS2solar cells.

关键词： NaSbS2 Photovoltaic semiconductor optical absorption coefficients Defects First-principles calculation

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