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Density Functional Theory Investigations of the Optoelectronic Properties of Li2MnGeS4 and Li2CoSnS4
SPIN ( IF 1.3 ) Pub Date : 2019-05-31 , DOI: 10.1142/s2010324719500152 Sikander Azam 1 , Mamoona Mahboob 2 , Sobia Ali 2 , Malika Rani 2 , Muhammad Irfan 1 , Xiaotian Wang 3 , Saleem Ayaz Khan 4 , Mohammed Benali Kanoun 5 , Souraya Goumri-Said 6
SPIN ( IF 1.3 ) Pub Date : 2019-05-31 , DOI: 10.1142/s2010324719500152 Sikander Azam 1 , Mamoona Mahboob 2 , Sobia Ali 2 , Malika Rani 2 , Muhammad Irfan 1 , Xiaotian Wang 3 , Saleem Ayaz Khan 4 , Mohammed Benali Kanoun 5 , Souraya Goumri-Said 6
Affiliation
We are attempting to study the properties of new materials based on Diamond-like semiconductors (DLS). Due to broad collection of useful properties, DLS are exciting materials to study. The novel substances Li2 MnGeS4 and Li2 CoSnS4 result from using a rational and guileless design approach that leads the discovery of DLSs with wide-ranging regions of optical transparency. So here, we have analyzed their applications in atomic devices and system called “optoelectronic” using the FP-APW method and mBJ method. The band gap value for Li2 MnGeS4 is 2.911[Formula: see text]eV and Li2 CoSnS4 is 2.45[Formula: see text]eV. The present DLS materials confirm their semiconductor characters. The presence of iron and manganese in these compounds have generated magnetic properties that we explored by the calculation of magnetic moment and spin-densities maps.
中文翻译:
Li2MnGeS4和Li2CoSnS4光电特性的密度泛函理论研究
我们正在尝试研究基于类金刚石半导体 (DLS) 的新材料的特性。由于广泛收集有用的特性,DLS 是令人兴奋的研究材料。新物质李2 MnGeS4 和李2 CoSnS4 使用理性和朴实的设计方法导致发现具有广泛光学透明区域的 DLS。因此,在这里,我们使用 FP-APW 方法和 mBJ 方法分析了它们在原子设备和称为“光电”的系统中的应用。Li的带隙值2 MnGeS4 是2.911【公式:见正文】eV和Li2 CoSnS4 为 2.45[公式:见正文]eV。目前的 DLS 材料证实了它们的半导体特性。这些化合物中铁和锰的存在产生了我们通过计算磁矩和自旋密度图来探索的磁性。
更新日期:2019-05-31
中文翻译:
Li2MnGeS4和Li2CoSnS4光电特性的密度泛函理论研究
我们正在尝试研究基于类金刚石半导体 (DLS) 的新材料的特性。由于广泛收集有用的特性,DLS 是令人兴奋的研究材料。新物质李