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Updated: Jan 9, 2026

Assessment of Boron Doped Diamond Electrode Quality and Application to In Situ Modification of Local pH by Water Electrolysis

Assessment of Boron Doped Diamond Electrode Quality and Application to In Situ Modification of Local pH by Water Electrolysis

Published on: January 6, 2016

Atomistic simulation study of diamond doping based on machine learning potential.

Yiheng Yan¹, Yaochen Yu¹, Junwei Hu¹

¹State Key Laboratory of Solidification Processing, International Center for Materials Discovery, School of Materials Science and Engineering, Northwestern Polytechnical University, Xi'an, 710072, China. haiyang.niu@nwpu.edu.cn.

Physical Chemistry Chemical Physics : PCCP

|December 5, 2025

Summary

This summary is machine-generated.

Controlling dopant ratios in diamond is key for creating efficient p-type and n-type semiconductors. Specific Boron-Oxygen and Boron-Sulfur ratios enable the formation of impurity complexes with desirable electronic properties.

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Last Updated: Jan 9, 2026

Assessment of Boron Doped Diamond Electrode Quality and Application to In Situ Modification of Local pH by Water Electrolysis

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$Characterization of Ultra-fine Grained and Nanocrystalline Materials Using Transmission Kikuchi Diffraction$

Characterization of Ultra-fine Grained and Nanocrystalline Materials Using Transmission Kikuchi Diffraction

Published on: April 1, 2017

Area of Science:

Materials Science
Solid-State Physics
Computational Chemistry

Background:

Diamond exhibits exceptional semiconductor properties but faces challenges in achieving efficient p-type and n-type doping.
Co-doping strategies are explored to overcome limitations in single-element doping of diamond.

Purpose of the Study:

To systematically investigate Boron-Oxygen (B-O) and Boron-Sulfur (B-S) co-doping in diamond.
To understand how dopant ratios influence impurity complex formation and electronic properties.
To identify optimal co-doping strategies for high-performance p-type and n-type diamond.

Main Methods:

Utilized a hybrid simulation approach combining molecular dynamics and Monte Carlo methods.
Employed machine learning potentials for accurate atomic-scale modeling.
Analyzed formation energies and ionization energies of resulting impurity complexes.

Main Results:

A B-O ratio of 4:1 exclusively forms B4O complexes with low formation energy (-1.92 eV) and ionization energy (0.11 eV), ideal for p-type diamond.
A B-S ratio of 1:1 yields BS complexes with reduced formation energy and low ionization energy (0.56 eV), suitable for n-type diamond.
A B-S ratio of 4:1 is identified as beneficial for p-type diamond.

Conclusions:

Precise control over dopant ratios is critical for tailoring diamond's electronic properties.
Co-doping with B-O and B-S offers promising routes for synthesizing high-quality p-type and n-type diamond.
The study provides atomic-scale insights for the controllable synthesis of co-doped diamond semiconductors.