当前位置: X-MOL 学术Pramana › 论文详情
Our official English website, www.x-mol.net, welcomes your feedback! (Note: you will need to create a separate account there.)
Density functional study on structural and optoelectronic properties of cubic $$\hbox {Mg}_{x}\hbox {Zn}_{1-x}\hbox {S}_{y}\hbox {Se}_{1-y}$$ semiconductor quaternary alloys
Pramana ( IF 2.8 ) Pub Date : 2020-08-13 , DOI: 10.1007/s12043-020-01975-0
Debankita Ghosh , Sayantika Chanda , Bimal Debnath , Manish Debbarma , Rahul Bhattacharjee , Surya Chattopadhyaya

In the case of technologically important quaternary alloys, structural and optoelectronic properties have been calculated with density functional theory (DFT)-based full-potential linearised augmented plane-wave (FP-LAPW) approach. The Perdew–Burke–Ernzerhof generalised gradient approximation (PBE-GGA) for structural properties and both the modified-Becke–Johnson (mBJ) and Engel and Vosko GGA (EV-GGA) for optoelectronic properties are employed to calculate the respective exchange-correlation potentials. Each specimen within the quaternary system is a direct band-gap – semiconductor. The lattice constant decreases, while bulk modulus and band gap increase nonlinearly with increasing anionic (S) concentration at each cationic (Mg) concentration . On the other hand, nonlinear increment in lattice constant and band gap, but decrement in bulk modulus is found with increase in cationic concentration at each anionic concentration . Calculated contour maps for lattice constants and energy band gaps would be useful in fabricating new quaternary alloys with preferred optoelectronic features. Optical properties of the specimens within the quaternary system show several interesting features. , 4p and 4p optical excitations contribute intense peaks in each spectrum. The composition dependence of each calculated zero-frequency limit shows opposite trend, while each calculated critical point shows similar trend of composition dependence of band gap. Moreover, calculations suggest the possibility of growth of several cubic quaternary specimens on GaAs and InP substrates.

中文翻译:

立方结构和光电特性的密度泛函研究$$\hbox {Mg}_{x}\hbox {Zn}_{1-x}\hbox {S}_{y}\hbox {Se}_{1- y}$$ 半导体四元合金

对于技术上重要的四元合金,结构和光电特性已使用基于密度泛函理论 (DFT) 的全电位线性增强平面波 (FP-LAPW) 方法进行计算。结构特性的 Perdew-Burke-Ernzerhof 广义梯度近似 (PBE-GGA) 以及用于光电特性的修正贝克-约翰逊 (mBJ) 和 Engel 和 Vosko GGA (EV-GGA) 都被用来计算各自的交换相关性潜力。四元系统中的每个样本都是直接带隙半导体。晶格常数降低,而体积模量和带隙随着每个阳离子 (Mg) 浓度下阴离子 (S) 浓度的增加而非线性增加。另一方面,晶格常数和带隙的非线性增量,但随着每个阴离子浓度下阳离子浓度的增加,体积模量会下降。晶格常数和能带隙的计算等值线图将有助于制造具有优选光电特征的新型四元合金。四元系统内样品的光学特性显示出几个有趣的特征。, 4p 和 4p 光激发在每个光谱中都产生强烈的峰值。每个计算出的零频率极限的成分依赖性显示出相反的趋势,而每个计算出的临界点显示出类似的带隙成分依赖性趋势。此外,计算表明在 GaAs 和 InP 衬底上生长几个立方四元样品的可能性。晶格常数和能带隙的计算等值线图将有助于制造具有优选光电特征的新型四元合金。四元系统内样品的光学特性显示出几个有趣的特征。, 4p 和 4p 光激发在每个光谱中都产生强烈的峰值。每个计算出的零频率极限的成分依赖性显示出相反的趋势,而每个计算出的临界点显示出类似的带隙成分依赖性趋势。此外,计算表明在 GaAs 和 InP 衬底上生长几个立方四元样品的可能性。晶格常数和能带隙的计算等值线图将有助于制造具有优选光电特征的新四元合金。四元系统内样品的光学特性显示出几个有趣的特征。, 4p 和 4p 光激发在每个光谱中都产生强烈的峰值。每个计算出的零频率极限的成分依赖性显示出相反的趋势,而每个计算出的临界点显示出类似的带隙成分依赖性趋势。此外,计算表明在 GaAs 和 InP 衬底上生长几个立方四元样品的可能性。四元系统内样品的光学特性显示出几个有趣的特征。, 4p 和 4p 光激发在每个光谱中都产生强烈的峰值。每个计算出的零频率极限的成分依赖性显示出相反的趋势,而每个计算出的临界点显示出类似的带隙成分依赖性趋势。此外,计算表明在 GaAs 和 InP 衬底上生长几个立方四元样品的可能性。四元系统内样品的光学特性显示出几个有趣的特征。, 4p 和 4p 光激发在每个光谱中都产生强烈的峰值。每个计算出的零频率极限的成分依赖性显示出相反的趋势,而每个计算出的临界点显示出类似的带隙成分依赖性趋势。此外,计算表明在 GaAs 和 InP 衬底上生长几个立方四元样品的可能性。
更新日期:2020-08-13
down
wechat
bug