| Texto completo | |
| Autor(es): Mostrar menos - |
Oliveira, Eliezer F.
[1, 2]
;
Neupane, Mahesh R.
[3]
;
Li, Chenxi
[4]
;
Kannan, Harikishan
[4]
;
Zhang, Xiang
[4]
;
Puthirath, Anand B.
[4]
;
Shah, Pankaj B.
[3]
;
Birdwell, A. Glen
[3]
;
Ivanov, Tony G.
[3]
;
Vajtai, Robert
[4]
;
Galvao, Douglas S.
[1, 2]
;
Ajayan, Pulickel M.
[4]
Número total de Autores: 12
|
| Afiliação do(s) autor(es): | [1] Univ Campinas UNICAMP, Ctr Computat Engn & Sci CCES, Campinas, SP - Brazil
[2] Univ Campinas UNICAMP, Gleb Wataghin Inst Phys, Grp Organ Solids & New Mat, Campinas, SP - Brazil
[3] US Army, CCDC, Res Lab, Adelphi, MD - USA
[4] Rice Univ, Dept Mat Sci & NanoEngn, Houston, TX 77005 - USA
Número total de Afiliações: 4
|
| Tipo de documento: | Artigo Científico |
| Fonte: | COMPUTATIONAL MATERIALS SCIENCE; v. 200, DEC 2021. |
| Citações Web of Science: | 0 |
| Resumo | |
Hydrogenated diamond has been regarded as a promising material in electronic device applications, especially in field-effect transistors (FETs). However, the quality of diamond hydrogenation has not yet been established, nor has the specific orientation that would provide the optimum hydrogen coverage. In addition, most theoretical work in the literature use models with 100% hydrogenated diamond surfaces to study electronic properties, which could be unreachable experimentally. In this work, we have carried out a detailed study using fully atomistic reactive molecular dynamics (MD) simulations on low indices diamond surfaces i.e. (001), (013), (1 1 0), (1 1 3), and (1 1 1) to evaluate the quality and hydrogenation thresholds on different diamond surfaces and their possible effects on electronic properties. Our simulation results indicate that the 100% surface hydrogenation on these surfaces is hard to achieve because of the steric repulsion between the terminated hydrogen atoms. Among all the considered surfaces, the (001), (110), and (113) surfaces incorporate a larger number of hydrogen atoms and passivate the surface dangling bonds. Our results on hydrogen stability also suggest that these surfaces with optimum hydrogen coverage are robust under extreme conditions and could provide homogeneous p-type surface conductivity on the diamond surfaces, a key requirement for high-field, high-frequency device applications. (AU) | |
| Processo FAPESP: | 16/18499-0 - Investigação de propriedades estruturais, mecânicas e funcionais de nanoestruturas de carbono |
| Beneficiário: | Eliezer Fernando de Oliveira |
| Modalidade de apoio: | Bolsas no Brasil - Pós-Doutorado |
| Processo FAPESP: | 19/07157-9 - Projetando novas estruturas 3d a partir de modelos de zeólitas para aplicações em impressão 3d |
| Beneficiário: | Eliezer Fernando de Oliveira |
| Modalidade de apoio: | Bolsas no Exterior - Estágio de Pesquisa - Pós-Doutorado |
| Processo FAPESP: | 13/08293-7 - CECC - Centro de Engenharia e Ciências Computacionais |
| Beneficiário: | Munir Salomao Skaf |
| Modalidade de apoio: | Auxílio à Pesquisa - Centros de Pesquisa, Inovação e Difusão - CEPIDs |