Alkali Mono-Pnictides: A New Class of Photovoltaic Materials by Element Mutation

Yu Kumagai; Seán R. Kavanagh; Issei Suzuki; Takahisa Omata; Aron Walsh; David O. Scanlon; Haruhiko Morito

doi:10.1103/PRXEnergy.2.043002

Alkali Mono-Pnictides: A New Class of Photovoltaic Materials by Element Mutation

Yu Kumagai^*, Seán R. Kavanagh, Issei Suzuki, Takahisa Omata, Aron Walsh, David O. Scanlon, Haruhiko Morito

^*Corresponding author for this work

Chemistry

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Abstract

Selenium (Se) has been studied for over 140 years as the first solid-state solar cell, yet it has only achieved a maximum power conversion efficiency of 6.5%. To improve the efficiency, we propose derivative structures via element mutation. Specifically, we replace Se with Group 15 pnictogens (Pn = P,As,Sb) and fill the interchain space with alkali metals (M = Li,Na,K,Rb,Cs). Our calculations reveal that the band gaps of MPn span the optimal range for solar absorption. We find that NaP, composed of earth-abundant elements, has excellent properties as a solar cell absorber, including a slightly indirect band gap, high optical absorption coefficient just above the absorption onset, light electron and hole effective masses, and ambipolar dopability. However, carrier capture calculations show that P vacancies may limit its photovoltaic performance. Therefore, we propose solutions to reduce P vacancies through chemical potential control. Finally, we present preliminary results of NaP powder sample growth; this reveals a direct band gap of 1.66 eV, close to the predicted value of 1.62 eV. MPn represents a new class of absorber to rival other emerging photovoltaic technologies.

Original language	English
Article number	043002
Number of pages	12
Journal	PRX Energy
Volume	2
Issue number	4
DOIs	https://doi.org/10.1103/PRXEnergy.2.043002
Publication status	Published - 3 Oct 2023

Bibliographical note

Acknowledgments:
We are grateful for insightful discussions with F. Oba, N. Tsunoda, and Y. Nose. We also extend our gratitude to K. Yoshida and Y. Tachibana for their sample preparation. This study was financially supported by JSPS KAKENHI (Grant No. 22H01755) and the E-IMR project at IMR, Tohoku University.

Keywords

Selenium
interchain space
photovoltaic performance

UN SDGs

This output contributes to the following UN Sustainable Development Goals (SDGs)

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title = "Alkali Mono-Pnictides: A New Class of Photovoltaic Materials by Element Mutation",

abstract = "Selenium (Se) has been studied for over 140 years as the first solid-state solar cell, yet it has only achieved a maximum power conversion efficiency of 6.5%. To improve the efficiency, we propose derivative structures via element mutation. Specifically, we replace Se with Group 15 pnictogens (Pn = P,As,Sb) and fill the interchain space with alkali metals (M = Li,Na,K,Rb,Cs). Our calculations reveal that the band gaps of MPn span the optimal range for solar absorption. We find that NaP, composed of earth-abundant elements, has excellent properties as a solar cell absorber, including a slightly indirect band gap, high optical absorption coefficient just above the absorption onset, light electron and hole effective masses, and ambipolar dopability. However, carrier capture calculations show that P vacancies may limit its photovoltaic performance. Therefore, we propose solutions to reduce P vacancies through chemical potential control. Finally, we present preliminary results of NaP powder sample growth; this reveals a direct band gap of 1.66 eV, close to the predicted value of 1.62 eV. MPn represents a new class of absorber to rival other emerging photovoltaic technologies.",

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AU - Kumagai, Yu

AU - Kavanagh, Seán R.

AU - Suzuki, Issei

AU - Omata, Takahisa

AU - Walsh, Aron

AU - Scanlon, David O.

AU - Morito, Haruhiko

N1 - Acknowledgments: We are grateful for insightful discussions with F. Oba, N. Tsunoda, and Y. Nose. We also extend our gratitude to K. Yoshida and Y. Tachibana for their sample preparation. This study was financially supported by JSPS KAKENHI (Grant No. 22H01755) and the E-IMR project at IMR, Tohoku University.

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N2 - Selenium (Se) has been studied for over 140 years as the first solid-state solar cell, yet it has only achieved a maximum power conversion efficiency of 6.5%. To improve the efficiency, we propose derivative structures via element mutation. Specifically, we replace Se with Group 15 pnictogens (Pn = P,As,Sb) and fill the interchain space with alkali metals (M = Li,Na,K,Rb,Cs). Our calculations reveal that the band gaps of MPn span the optimal range for solar absorption. We find that NaP, composed of earth-abundant elements, has excellent properties as a solar cell absorber, including a slightly indirect band gap, high optical absorption coefficient just above the absorption onset, light electron and hole effective masses, and ambipolar dopability. However, carrier capture calculations show that P vacancies may limit its photovoltaic performance. Therefore, we propose solutions to reduce P vacancies through chemical potential control. Finally, we present preliminary results of NaP powder sample growth; this reveals a direct band gap of 1.66 eV, close to the predicted value of 1.62 eV. MPn represents a new class of absorber to rival other emerging photovoltaic technologies.

AB - Selenium (Se) has been studied for over 140 years as the first solid-state solar cell, yet it has only achieved a maximum power conversion efficiency of 6.5%. To improve the efficiency, we propose derivative structures via element mutation. Specifically, we replace Se with Group 15 pnictogens (Pn = P,As,Sb) and fill the interchain space with alkali metals (M = Li,Na,K,Rb,Cs). Our calculations reveal that the band gaps of MPn span the optimal range for solar absorption. We find that NaP, composed of earth-abundant elements, has excellent properties as a solar cell absorber, including a slightly indirect band gap, high optical absorption coefficient just above the absorption onset, light electron and hole effective masses, and ambipolar dopability. However, carrier capture calculations show that P vacancies may limit its photovoltaic performance. Therefore, we propose solutions to reduce P vacancies through chemical potential control. Finally, we present preliminary results of NaP powder sample growth; this reveals a direct band gap of 1.66 eV, close to the predicted value of 1.62 eV. MPn represents a new class of absorber to rival other emerging photovoltaic technologies.

KW - Selenium

KW - interchain space

KW - photovoltaic performance

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DO - 10.1103/PRXEnergy.2.043002

M3 - Article

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JO - PRX Energy

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ER -

Alkali Mono-Pnictides: A New Class of Photovoltaic Materials by Element Mutation

Abstract

Bibliographical note

Keywords

UN SDGs

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