This README.txt file was generated on 2026-01-12 by Pedro López Martín (University of Valladolid)

INDEX
1. GENERAL INFORMATION
1.1 Title of Dataset
1.2 Authorship
1.2.1 IPs
1.2.2 Researchers
1.3 Research group
1.4 Institution

2. DESCRIPTION
2.1 Dataset language
2.2 Abstract
2.3 Keywords
2.4 Date of data collection
2.5 Date of dataset publication
2.6 Funding
2.7 Geographic location/s of data collection

3. ACCESS INFORMATION
3.1 Dataset Creative Commons License
3.2 Dataset DOI
3.3 Related publication

4. METHODOLOGICAL INFORMATION
4.1 Description of methods used for collection-generation of data

5. DATA
5.1 File List
5.2 Last update

-------------------------------------------------------------------

1. GENERAL INFORMATION

1.1 Title of Dataset
	Atomistic modeling of high energy irradiation in semiconductors

1.2 Authorship
1.2.1 IPs
	Name (IP1): Pedro López Martín
	E-mail: pedrol@uva.es

	Name (IP2): Mª Lourdes Pelaz Montes
	E-mail: lourdes.pelaz@uva.es

1.2.2 Researchers
	Name: Iván Santos Tejido
	E-mail: ivan.santos.tejido@uva.es

	Name: Luis A. Marqués Cuesta
	E-mail: lmarques@uva.es

	Name: María Aboy Cebrián
	E-mail: maria.aboy@uva.es

	Name: Luis Martín Encinar
	E-mail: luis.martin.encinar@uva.es

1.3 Research group
	Name: Multiscale Materials Modeling (MMM) group
	Web: https://www.ele.uva.es/~mmm/

1.4 Institution
	Department: Departamento de Electricidad y Electrónica
	Institution: Universidad de Valladolid (UVa)
	Address: Escuela Técnica Superior de Ingenieros de Telecomunicación. Campus Miguel Delibes. Paseo de Belén 15, 47011 Valladolid (SPAIN)  

2. DESCRIPTION

2.1 Dataset language
	English

2.2 Abstract
	This project aims to develop atomistic models based on physical mechanisms that are predictive and computationally efficient for simulating high-energy irradiation processes in semiconductors. In particular, irradiation with very high-energy neutrons and protons (MeV-GeV) is an inevitable process in devices operating in highly radioactive environments (radiation sensors, nuclear facilities, medical radiological equipment, etc.), causing a loss of performance and a reduction in their lifespan. 
	We have established a multi-scale atomistic simulation methodology combining the Geant4 – BCA – kMC techniques, which allows us to obtain the spectrum of recoils produced by a given irradiation (particle type and energy), simulate their interaction with the semiconductor, and their effect on the activation of dopants. 
	This Dataset includes the spectrum of PKAs resulting from neutron and proton irradiation in Si obtained with Geant4, the analysis of defects produced by low energy Si recoils as simulated by MD and BCA techniques, and the simulation with the kMC code DADOS of dopant deactivation (acceptor removal process) in p-type Si sensors induced by neutron an proton irradiation.

2.3 Keywords
	High energy irradiation
	Atomistic simulation
	Modeling
	Semiconductors
	Defects
	Dopants
	Acceptor removal

2.4 Date of data collection
	Start: 2021-09-01
	End 2025-08-31
	
2.5 Date of dataset publication
	2026

2.6 Funding
	Institution: Spanish Ministerio de Ciencia e Innovación
	Project No. PID2020-115118GB-I00

2.7 Geographic location/s of data collection
	The data (simulations results) were generated at the Department of Electricity and Electronics, University of Valladolid, Valladolid (Spain)

3. ACCESS INFORMATION
3.1 Dataset Creative Commons License
	This dataset is licensed under a Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 Internacional
        https://creativecommons.org/licenses/by-nc-nd/4.0/

3.2 Dataset DOI
	https://doi.org/10.71569/48xr-cg45

3.3 Related publications
	Publication: Microscopic origin of the acceptor removal in neutron-irradiated Si detectors - An atomistic simulation study 
	DOI: https://doi.org/10.1016/j.actamat.2022.118375

	Publication: Atomistic simulations of acceptor removal in p-type Si irradiated with neutrons 
	DOI: https://doi.org/10.1016/j.nimb.2021.12.003

4. METHODOLOGICAL INFORMATION
4.1 Description of methods used for collection-generation of data:
	Data included in this Dataset are raw simulations results of were obtained after their processing. 

	Different simulation techniques were used to generate the data: 

	Simulation technique: Classical Molecular Dynamics
	Code: LAMMPS
	Interatomic potentials: ZBL-Tersoff, ZBL-Stillinger-Weber
	Simulation: Silicon recoils with kinetic energy lower than 1000 eV

	Simulation technique: Binary Collision Approximation
	Code: Marlowe
	Simulation: Silicon recoils with kinetic energy lower than 1000 eV

	Simulation technique: Simulation of the passage of particles through matter
	Code: Geant4
	Simulation: Primary Knock-On Atoms (PKAs) generated in silicon by irradiation with 1 MeV neutrons, 70 MeV and 23 GeV protons

	Simulation technique: kinetic Monte Carlo
	Code: DADOS
	Simulation: Dopant (B) deactivation caused by PKAs generated in silicon by irradiation with 1 MeV neutrons, 70 MeV and 23 GeV protons


5. DATA
5.1 File List
	File #1
	Name: Dataset_PID2020-115118GB-I00.xlsx
	Content:
		Sheet #1: MD_defects
		Sheet #2: MD_defect groups
		Sheet #3: BCA_defects
		Sheet #4: Geant4 - PKAs 1 MeV neutron
		Sheet #5: Geant4 - PKAs 70 MeV proton
		Sheet #6: Geant4 - PKAs 23 GeV proton
		Sheet #7: DADOS - kMC 1 MeV neutron
		Sheet #8: DADOS - kMC 70 MeV proton
		Sheet #9: DADOS - kMC 23 GeV proton

	Format: Microsoft Excel (csv format)
	Language: English

5.2 Last update
	January 2026