اشترك بالحزمة الذهبية واحصل على وصول غير محدود شمرا أكاديميا
تسجيل مستخدم جديدDetection of odor quality and ripening stage of Mangifera indica L. by graphdiyne nanosheet -- a DFT outlook
101
0
0.0
(
0
)
اسأل ChatGPT حول البحث
ﻻ يوجد ملخص باللغة العربية
Using first-principles calculation, geometrical stability together with electronic properties of graphdiyne nanosheet (Gdn-NS) is investigated. The structural stability of Gdn-NS is established with the support of phonon band structure and cohesive energy. The main objective of the present study is to check the odor quality of Mangifera indica L. (mangoes) fruits during the various ripening stage with the influence of Gdn-NS material. In addition, the adsorption of various volatiles, namely ethyl butanoate, myrcene, (E,Z,Z)-1,3,4,8-undecatetraene and $gamma$-octalactone aromas on Gdn-NS is explored with the significant parameters including Bader charge transfer, energy gap, average energy gap changes and adsorption energy. The sensitivity of volatiles emitting from various ripening stages of mango on Gdn-NS were explored with the influence of density of states spectrum. The outcomes of the proposed work help us to check the ripening stage and odor quality of Mangifera indica L. by Gdn-NS material using density functional theory.
قيم البحث
اقرأ أيضاً
Recently, an experimental study developed an efficient way to obtain sulfur-doped gamma-graphdiyne. This study has shown that this new material could have promising applications in lithium-ion batteries, but the complete understanding of how the sulf
ur atoms are incorporated into the graphdiyne network is still missing. In this work, we have investigated the sulfur doping process through molecular dynamics and density functional theory simulations. Our results suggest that the doped induced distortions of the gamma-graphdiyne pores prevent the incorporation of more than two sulfur atoms. The most common configuration is the incorporation of just one sulfur atom per the graphdiyne pore.
Selenium has attracted intensive attention as a promising material candidate for future optoelectronic applications. However, selenium has a strong tendency to grow into nanowire forms due to its anisotropic atomic structure, which has largely hinder
ed the exploration of its potential applications. In this work, using a physical vapor deposition method, we have demonstrated the synthesis of large-size, high-quality 2D selenium nanosheets, the minimum thickness of which could be as thin as 5 nm. The Se nanosheet exhibits a strong in-plane anisotropic property, which is determined by angle-resolved Raman spectroscopy. Back-gating field-effect transistors based on a Se nanosheet exhibit p-type transport behaviors with on-state current density around 20 mA/mm at Vds = 3 V. Four-terminal field effect devices are also fabricated to evaluate the intrinsic hole mobility of the selenium nanosheet, and the value is determined to be 0.26 cm2 Vs at 300 K. The selenium nanosheet phototransistors show an excellent photoresponsivity of up to 263 A/W, with a rise time of 0.1 s and fall time of 0.12 s. These results suggest that crystal selenium as a 2D form of a 1D van der Waals solid opens up the possibility to explore device applications.
Nanodiamond (ND) hosting nitrogen-vacancy (NV) centers is a promising platform for quantum sensing applications. Sensitivity of the applications using NV centers in NDs is often limited due to presence of paramagnetic impurity contents near the ND su
rface. Here, we investigate near-surface paramagnetic impurities in NDs. Using high-frequency (HF) electron paramagnetic resonance spectroscopy, the near-surface paramagnetic impurity within the shell of NDs is probed and its g-value is determined to be 2.0028(3). Furthermore, HF electron-electron double resonance-detected nuclear magnetic resonance spectroscopy and a first principle calculation show that a possible structure of the near-surface impurity is the negatively charged vacancy V-. The identification of the near-surface impurity by the present investigation provides a promising pathway to improve the NV properties in NDs and the NV-based sensing techniques.
The new paradigm of heterostructures based on two-dimensional (2D) atomic crystals has already led to the observation of exciting physical phenomena and creation of novel devices. The possibility of combining layers of different 2D materials in one s
tack allows unprecedented control over the electronic and optical properties of the resulting material. Still, the current method of mechanical transfer of individual 2D crystals, though allowing exceptional control over the quality of such structures and interfaces, is not scalable. Here we show that such heterostructures can be assembled from chemically exfoliated 2D crystals, allowing for low-cost and scalable methods to be used in the device fabrication.
We report the interaction between the silicene nanosheet (Si-NS) and volatile organic compounds (VOCs) released from the pear fruit (Pyrus communis) in ripened and over-ripened stages using density functional theory (DFT) technique. The geometric sta
bility of Si-NS is studied from the phonon band structure. Further, the electronic property of Si-NS is studied from the energy band gap structure, and the energy gap is found to be 0.46 eV, which exhibits semiconductor property. The outcomes infer that the adsorption of volatiles released from the pear fruit on silicene nanosheet is in the following order hexyl acetate $rightarrow$ butyl acetate $rightarrow$ butyl butyrate in the ripened stage whereas in the over-ripened stage the adsorption sequence is noticed to be acetic acid $rightarrow$ ethyl acetate $rightarrow$ 1-butanol. The adsorption property of pear fruit volatiles on silicene nanosheet is documented with the adsorption energy, average energy gap changes, and Bader charge transfer. Moreover, the adsorption of VOCs on silicene nanosheet is also explored using the energy band structure, electron density along with the adsorption sites and density of states (DOS) spectrum. Besides, the findings reveal that the silicene nanosheet can be used to discriminate the quality of pear fruit.
سجل دخول لتتمكن من نشر تعليقات
التعليقات
جاري جلب التعليقات
سجل دخول لتتمكن من متابعة معايير البحث التي قمت باختيارها
