期刊
SOLID STATE SCIENCES
卷 111, 期 -, 页码 -出版社
ELSEVIER
DOI: 10.1016/j.solidstatesciences.2020.106508
关键词
Density functional theory; Band gap engineering; mBJ approximation; Spin-orbit coupling; Direct and indirect bandgap semiconductors for photovoltaic cells; Relativistic effects
资金
- International Research Support Initiative Program (IRSIP) by Higher Education Commission (HEC), Islamabad, Pakistan [1-8/HEC/HRD/2017/8413 PIN: IRSIP 39 PSc 16]
- Partnership for an Advanced Computing Environment (PACE) at the Georgia Institute of Technology, Atlanta, Georgia, USA
The study found that AuBX2 and AuMTe2 crystals have finite band gaps under mBJ and SOC, with some compounds having indirect band gaps and tellurides being direct band-gap semiconductors. Calculated optical properties show these compounds have low energy loss and reflectivity, as well as high absorption capability in the infrared and visible regions, suggesting potential for solar cell applications.
The structural, electronic and optical properties of AuBX2 (X = S, Se, Te) and AuMTe2 (M = Al, Ga, In) crystals with a chalcopyrite structure were investigated using first principles projector augmented wave (PAW) method with the PBE-GGA functional and the modified Becke-Johnson (mBJ) potential including spin-orbit coupling (SOC) effects. The results show finite band gaps in all the compounds with mBJ and SOC. AuBS2 and AuBSe2 are found to have indirect band gaps, and the tellurides are effective direct band-gap semiconductors. The calculated optical quantites using mBJ and SOC show low energy loss and reflectivity, and high absorption capability in the infrared and visible regions for AuBX2 (X = S, Se, Te) and AuAlTe2, which suggest potentials of using these compounds for solar cell applications.
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