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首页> 外文期刊>Materials Science and Engineering >First principles study of electronic structures of Cd_(0.9375)Co_(0.0625)X (X = S, Se, Te) for magnetic, optical and thermoelectric device applications
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First principles study of electronic structures of Cd_(0.9375)Co_(0.0625)X (X = S, Se, Te) for magnetic, optical and thermoelectric device applications

机译：用于磁性，光学和热电设备的Cd_（0.9375）Co_（0.0625）X（X = S，Se，Te）电子结构的第一原理研究

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The present article investigates the structural and electronic properties of Co doped (x(co) = 6.25%) CdS/Se/Te diluted magnetic semiconductors to understand the optical and thermoelectric characteristics. The electronic properties, computed by applying generalized gradient approximation (GGA) and then modified Becke Johnson (mBJ) functional, are contrasted to identify the appropriate electronic parameters. The stable ferromagnetic states have been justified to arise due to the p-d hybridization that has been found responsible in inducing magnetic moments at the interstitial and at the non-magnetic sites. The computed direct band gap and the exchange constants (N-0 alpha and N-0 beta) have suggested, respectively, the potential optical and spintronic device applications. The studied compounds operate within visible-ultraviolet energy range. The thermoelectric response improves with temperature, while deteriorated due to Co doping. The studied compounds exhibiting various significant physical properties evidence the potential consumption in various technologically important spintronic, optoelectronic and thermoelectric devices.
机译：本文研究了掺Co（x（co）= 6.25％）CdS / Se / Te稀磁半导体的结构和电子性能，以了解其光学和热电特性。通过应用广义梯度逼近（GGA）然后修改后的Becke Johnson（mBJ）泛函来计算电子特性，从而确定合适的电子参数。业已证明存在稳定的铁磁态是由于p-d杂化引起的，该杂化引起了间隙和非磁性部位的磁矩。计算出的直接带隙和交换常数（N-0 alpha和N-0 beta）分别表明了潜在的光学和自旋电子器件应用。所研究的化合物在可见紫外能量范围内工作。热电响应随温度改善，而由于Co掺杂而恶化。所研究的化合物具有各种重要的物理性能，这证明了在各种技术上重要的自旋电子，光电和热电设备中的潜在消耗。

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