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Density Functional Theory (DFT) Simulations and Polarization Analysis of the Electric Field in InN/GaN Multiple Quantum Wells (MQWs)

机译：Inn / GaN多量子阱（MQWS）中电场的密度泛函理论（DFT）模拟和极化分析

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Results of the first ab initio simulations of InN/GaN multiquantum well (MQW)system are presented. The DFT results confirm the presence of the polarizationcharge at InN/GaN interfaces, i.e. at polar InN/GaN heterostructures. Theseresults show the potential jumps which is related to the presence of dipolelayer at these interfaces. An electrostatic polarization analysis shows thatthe energy minimum condition can be used to obtain the field in InN/GaN system,employing standard polarization parameters. DFT results are in good agreementwith polarization data confirming the existence of electric field leading toseparation of electron and holes in QWs and emergence of Quantum Confined StarkEffect (QCSE).

机译：介绍了Inn / GaN MultiQuantum井（MQW）系统的第一个AB Initio模拟的结果。 DFT结果确认了Inn / GaN界面的极化充电，即在Polar Inn / GaN异质结构。结果表明潜在的跳跃与在这些接口处存在偶极层的存在。静电极化分析表明，能量最小条件可用于在inn / GaN系统中获得现场，采用标准偏振参数。 DFT结果符合良好的偏振数据，确认QWS中的电子和孔的电场领先托索的存在和量子的出现局限于QUINED STARKEFFECT（QCSE）。

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Zbigniew Romanowski; Pawel Kempisty; Konrad Sakowski; Pawel Stra̧k; Stanislaw Krukowski;
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1. Density Functional Theory (DFT) Simulations and Polarization Analysis of the Electric Field in InN/GaN Multiple Quantum Wells (MQWs) [J] . Zbigniew Romanowski, Pawel Kempisty, Konrad Sakowski The journal of physical chemistry, C. Nanomaterials and interfaces . 2010,第34期

机译：InN / GaN多量子阱（MQW）中电场的密度泛函理论（DFT）模拟和极化分析
2. First-principles prediction of structure, energetics, formation enthalpy, elastic constants, polarization, and piezoelectric constants of AlN, GaN, and InN: Comparison of local and gradient-corrected density-functional theory - art. no. 045208 [J] . Zoroddu A., Ruggerone P., Fiorentini V., Physical Review, B. Condensed Matter . 2001,第4期

机译：AlN，GaN和InN的结构，能量，形成焓，弹性常数，极化和压电常数的第一性原理预测：局部校正和梯度校正的密度泛函理论-艺术。没有。 045208
3. Measurement and effects of polarization fields on one-monolayer-thick InN/GaN multiple quantum wells [J] . Lin Zhou, E. Dimakis, R. Hathwar, Physical review . 2013,第12期

机译：单层厚InN / GaN多量子阱上极化场的测量和影响
4. Density Functional Theory Simulation of PVDF Transition in Electric Field Polarization [C] . Yan Li, Xu Ma, Yanhong Ding, International Conference on Mathematics, Modeling and Simulation Technologies and Applications . 2019

机译：电场极化中PVDF过渡的密度泛函理论模拟
5. Growth and Behaviors of Inn/Gan Multiple Quantum Wells by Plasma-Assisted Molecular Beam Epitaxy [D] . Li, Chen. 2018

机译：等离子体辅助分子束外延的Inn / GaN多量子孔的生长和行为
6. Charge Transfer Enhancement in the D-π-A Type Porphyrin Dyes: A Density Functional Theory (DFT) and Time-Dependent Density Functional Theory (TD-DFT) Study [O] . Guo-Jun Kang, Chao Song, Xue-Feng Ren 2016

机译：D-π-A型卟啉染料中电荷转移的增强：密度泛函理论（DFT）和时变密度泛函理论（TD-DFT）的研究
7. First-principles prediction of structure, energetics, formation enthalpy, elastic constants, polarization, and piezoelectric constants of AlN, GaN, and InN: Comparison of local and gradient-corrected density-functional theory [O] . Zoroddu A, Bernardini F, Ruggerone P, 2001

机译：AlN，GaN和InN的结构，能级，形成焓，弹性常数，极化和压电常数的第一性原理预测：局部校正和梯度校正的密度泛函理论

Density Functional Theory (DFT) Simulations and Polarization Analysis of the Electric Field in InN/GaN Multiple Quantum Wells (MQWs)

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