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Electronic and optical properties of Te-doped GaN monolayer before and after adsorption of dimethylmercury - DFT+U/TDDFT & DFT-D2 methods
Journal of Molecular Graphics and Modelling ( IF 2.7 ) Pub Date : 2021-01-08 , DOI: 10.1016/j.jmgm.2021.107837
Yadollah Safaei Ardakani 1 , Mahmood Moradi 2
Affiliation  

Electronic, magnetic and optical properties of Te doped g-GaN monolayer, before and after adsorbing the dimethylmercury molecule, (CH3)2Hg, were studied by DFT approach. Our calculations show that, unlike pure g-GaN monolayer, the g-GaN + Te is n-type, in which the previous gap (2.16 eV) changes to the spin gaps of 1.53 and 1.65 eV. This monolayer is a III-V ferromagnetic, that it can be used in the spin field effect transistors (FET). We showed that the adsorption of (CH3)2Hg by g-GaN + Te monolayer is possible. The g-GaN + Te+(CH3)2Hg layer is n-type, and its band gap is 2.23 eV. Both g-GaN + Te and g-GaN + Te+(CH3)2Hg layers, beside the g-GaN monolayer, can be used in the GaN-based p-n junction betavoltaic cells and GaN p-i-n diodes. Also, in the g-GaN + Te+(CH3)2Hg case there are two terahertz gaps with values of 0.02 and 0.11 eV. After calculating the optical properties of both g-GaN + Te and g-GaN + Te+(CH3)2Hg layers by TDDFT, we found that the refractive index has values of 1.15 and 1.25, respectively. Also, the g-GaN + Te and g-GaN + Te+(CH3)2Hg layers, each have one visible absorption peak at 2.89 and 1.83 eV, respectively.



中文翻译:

Te掺杂的GaN单层在二甲基汞吸附前后的电子和光学性质-DFT + U / TDDFT&DFT-D2方法

用DFT方法研究了Te掺杂的g-GaN单层在吸附二甲基汞分子(CH 32 Hg之前和之后的电子,磁和光学性质。我们的计算表明,与纯g-GaN单层不同,g-GaN + Te是n型,其中先前的间隙(2.16 eV)变为1.53和1.65 eV的自旋间隙。此单层是III-V型铁磁性,可用于自旋场效应晶体管(FET)。我们表明,g-GaN + Te单层吸附(CH 32 Hg是可能的。g-GaN + Te +(CH 32 Hg层为n型,其带隙为2.23 eV。g-GaN + Te和g-GaN + Te +(CH 32除g-GaN单层外,Hg层还可用于基于GaN的pn结β电池和GaN pin二极管中。同样,在g-GaN + Te +(CH 32 Hg的情况下,存在两个太赫兹间隙,其值分别为0.02和0.11 eV。通过TDDFT计算出g-GaN + Te和g-GaN + Te +(CH 32 Hg层的光学性能后,我们发现折射率分别为1.15和1.25。同样,g-GaN + Te和g-GaN + Te +(CH 32 Hg层分别在2.89和1.83 eV处具有一个可见吸收峰。

更新日期:2021-01-18
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