A First Principles Alloy Scattering Approach for Monte Carlo Hole Mobility Calculations

A simple band model using higher order non-parabolic effect was adopted for single layer molybdenum tungsten alloy disulfide (i.e., Mo1−xWxS2). The first-principles method considering 2 × 2 supercell was used to study band structure of single layer alloy Mo1−xWxS2 and a simple band (i.e., effective mass approximation model, EMA) model with higher order non-parabolic effect was used to fit the first-principle band structures in order to calculate corresponding the hole mobility. In addition, we investigate the alloy scattering effect on the hole mobility of Mo1−xWxS2.

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Combined DFT and kinetic Monte Carlo study of a bridging-spillover mechanism on fluorine-decorating graphene

Physical Chemistry Chemical Physics ◽

10.1039/d0cp05584k ◽

2020 ◽

Author(s):

Jing-hua Guo ◽

Jin-Xiang Liu ◽

Hongbo Wang ◽

Haiying Liu ◽

Gang Chen

Keyword(s):

Monte Carlo ◽

First Principles ◽

Kinetic Monte Carlo ◽

Monte Carlo Study ◽

First Principles Calculations ◽

Graphene Surface

In this work, combining the first-principles calculations with kinetic Monte Carlo (KMC) simulations, we constructed an irregular carbon bridge on the graphene surface and explored the process of H migration...

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The effect of ionic defect interactions on the hydration of yttrium-doped barium zirconate

Physical Chemistry Chemical Physics ◽

10.1039/d0cp06587k ◽

2021 ◽

Author(s):

Sebastian Eisele ◽

Fabian M. Draber ◽

Steffen Grieshammer

Keyword(s):

Monte Carlo ◽

Monte Carlo Simulations ◽

First Principles ◽

Barium Zirconate ◽

First Principles Calculations ◽

Defect Interactions ◽

The Impact ◽

Ionic Defect

First principles calculations and Monte Carlo simulations reveal the impact of defect interactions on the hydration of barium-zirconate.

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Electronic and magnetic properties of honeycomb transition metal monolayers: first-principles insights

Physical Chemistry Chemical Physics ◽

10.1039/c4cp01512f ◽

2014 ◽

Vol 16 (26) ◽

pp. 13383-13389 ◽

Cited By ~ 26

Author(s):

Xinru Li ◽

Ying Dai ◽

Yandong Ma ◽

Baibiao Huang

Keyword(s):

Field Theory ◽

Monte Carlo ◽

Magnetic Properties ◽

Transition Metal ◽

First Principles ◽

Mean Field Theory ◽

Mean Field ◽

Electronic And Magnetic Properties ◽

Dirac Systems

The electronic and magnetic properties of d-electron-based Dirac systems are studied by combining first-principles with mean field theory and Monte Carlo approaches.

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CO2 fixation into methanol at Cu/ZrO2 interface from first principles kinetic Monte Carlo

Journal of Catalysis ◽

10.1016/j.jcat.2009.01.017 ◽

2009 ◽

Vol 263 (1) ◽

pp. 114-122 ◽

Cited By ~ 139

Author(s):

Qian-Lin Tang ◽

Qi-Jun Hong ◽

Zhi-Pan Liu

Keyword(s):

Monte Carlo ◽

First Principles ◽

Co2 Fixation ◽

Kinetic Monte Carlo

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Correlations and Effective Interactions from First Principles Using Quantum Monte Carlo

Handbook of Materials Modeling ◽

10.1007/978-3-319-42913-7_10-1 ◽

2018 ◽

pp. 1-17

Author(s):

Lucas K. Wagner

Keyword(s):

Monte Carlo ◽

First Principles ◽

Quantum Monte Carlo ◽

Effective Interactions

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Regulation of Hole Concentration and Mobility and First-Principle Analysis of Mg-Doping in InGaN Grown by MOCVD

Materials ◽

10.3390/ma14185339 ◽

2021 ◽

Vol 14 (18) ◽

pp. 5339

Author(s):

Lian Zhang ◽

Rong Wang ◽

Zhe Liu ◽

Zhe Cheng ◽

Xiaodong Tong ◽

...

Keyword(s):

First Principles ◽

Metalorganic Chemical Vapor Deposition ◽

Hole Concentration ◽

Chemical Vapor ◽

Hole Mobility ◽

Nitrogen Vacancy ◽

First Principle ◽

Mg Doping ◽

Limiting Condition ◽

P Type

This work studied the regulation of hole concentration and mobility in p-InGaN layers grown by metalorganic chemical vapor deposition (MOCVD) under an N-rich environment. By adjusting the growth temperature, the hole concentration can be controlled between 6 × 1017/cm3 and 3 × 1019/cm3 with adjustable hole mobility from 3 to 16 cm2/V.s. These p-InGaN layers can meet different requirements of devices for hole concentration and mobility. First-principles defect calculations indicate that the p-type doping of InGaN at the N-rich limiting condition mainly originated from Mg substituting In (MgIn). In contrast with the compensation of nitrogen vacancy in p-type InGaN grown in a Ga-rich environment, the holes in p-type InGaN grown in an N-rich environment were mainly compensated by interstitial Mg (Mgi), which has very low formation energy.

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