| Full text | |
| Author(s): Show less - |
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]
Total Authors: 12
|
| Affiliation: | [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
Total Affiliations: 4
|
| Document type: | Journal article |
| Source: | COMPUTATIONAL MATERIALS SCIENCE; v. 200, DEC 2021. |
| Web of Science Citations: | 0 |
| Abstract | |
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) | |
| FAPESP's process: | 16/18499-0 - Investigation on the structural, mechanical and functional properties of carbon-based nanostructures |
| Grantee: | Eliezer Fernando de Oliveira |
| Support Opportunities: | Scholarships in Brazil - Post-Doctoral |
| FAPESP's process: | 19/07157-9 - DESIGNING NEW 3D STRUCTURES FROM ZEOLITE TEMPLATES FOR 3D PRINTING APPLICATIONS |
| Grantee: | Eliezer Fernando de Oliveira |
| Support Opportunities: | Scholarships abroad - Research Internship - Post-doctor |
| FAPESP's process: | 13/08293-7 - CCES - Center for Computational Engineering and Sciences |
| Grantee: | Munir Salomao Skaf |
| Support Opportunities: | Research Grants - Research, Innovation and Dissemination Centers - RIDC |