Department of Physics, Faculty of science, Imam Abdulrahman bin Faisal University, P.O. 383, Dammam 31113, Saudi Arabia.
COMSATS Institute of Information Technology, 44000, Islamabad, Pakistan.
J Mol Graph Model. 2019 May;88:168-173. doi: 10.1016/j.jmgm.2019.01.010. Epub 2019 Jan 21.
The structural behavior of MgInX (X = S, Se) has been elaborated by FP-LAPW + lo method as included in the Wien2k code. The stability of the phase has been confirmed by negative formation energy (-1.24 eV for MgInS and -0.78 eV for MgInSe). The band gap dependent opto-electronic and thermoelectric properties are realized by modified Becke-Johnson exchange potential. The electronic band gap tuned from ultraviolet to visible (3.1 eV and 1.9 eV) by replacing the S with Se that motivated the studied spinels for photovoltaic and solar applications. Moreover, the attenuation of light, dispersion, transparency, reflection and energy loss when light scattered from material are discussed as function of energy. The thermal conductivity to electrical conductivity ratio, potential gradient and thermal efficiency in the range 0.78-0.80 are elaborated. The comparative study of opto-electronic and thermoelectric properties for energy harvesting increases the potential for optoelectronic than thermoelectric applications.
采用包含在 Wien2k 代码中的 FP-LAPW + lo 方法详细研究了 MgInX（X = S、Se）的结构行为。通过负形成能（MgInS 为-1.24 eV，MgInSe 为-0.78 eV）证实了该相的稳定性。通过修正的 Becke-Johnson 交换势实现了依赖能带隙的光电和热电性质。通过用 Se 替代 S，电子能带隙从紫外光调谐到可见光（3.1 eV 和 1.9 eV），这促使研究的尖晶石在光伏和太阳能应用中具有吸引力。此外，还讨论了作为能量函数的光散射时光的衰减、色散、透明度、反射和能量损失。在 0.78-0.80 范围内阐述了热导率与电导率之比、势梯度和热效率。对光电和热电性质进行了能量收集的比较研究，提高了光电应用的潜力，而不是热电应用。
