The Effect of Pressure and Interstitial Substitution on the Electronic Properties of Molybdenum Disulfide Mos2

الموضوعات

علوم بحتة وطبيعية

الملخص

Molybdenum disulfide has some of graphene’s properties but has an edge over graphene as this new 2D nanomaterial has a band gap in its electronic structure, which is absent in graphene. The purpose of this thesis is to study the electronic properties of the promising Molybdenum Disulfide (MoS2) material in its bulk and monolayer forms by undertaking a systematic theoretical approach. We will mainly study the band gap, the density of states and the electronic charge distribution, which is considered as the most important electronic characteristics of semiconductors. In this study, the density functional theory (DFT) – implemented in WIEN2k and VASP- is used. The generalized gradient approximation (GGA), Modified Becke-Johnson and Hybrid functional approximation are used for the exchange–correlation potential. Band structure, density of states and band gap pressure coefficients are calculated. WSe2 – MoS2 hetero structure and the effect of impurities are covered in this study. The study matched the experimental results, the band gap of molybdenum disulfide increases with decreasing the number of layers and it shifts from an indirect band gap to a direct band gap when a monolayer MoS2 is formed. The pressure effect found in this study is consistent with the experiments and supports the idea of changing the electrical phase of MoS2 with pressure (from semiconductor to metallic phase). This study shows that MoS2 is an excellent candidate in electronics industry along with its great applications as lubricant, Transistors and composite applications.

روابط وملفات

التعريف والنوع

رقم الوثيقة

f48ed049-6b3b-4838-9c08-4f3fb88cd931

رقم العقد

0

نوع الوسائط

Crawler

نوع المحتوى

الرسائل العلمية

صيغة المصدر

رسائل ماجيستير

نوع الملف

pdf text

أسماء الملفات

2035056_2.pdf

بيانات النشر

ألقاب المؤلفين

[{"name_ar":"Noureddine Amrane","title_ar":"اشراف","title_en":"Supervision"},{"name_ar":"Wadha Khalifa Salem Rashed AlFalasi","title_ar":"اعداد","title_en":"Preparation"}]

اللغة

English

المصدر والدورية

اسم المصدر

The Effect of Pressure and Interstitial Substitution on the Electronic Properties of Molybdenum Disulfide Mos2

المحتوى والصفحات

عدد الصفحات

0

إشراف وإعداد

الإشراف

Noureddine Amrane

الإعداد

Wadha Khalifa Salem Rashed AlFalasi

الاقتباسات الببليوغرافية