TY - JOUR
T1 - Novel Two-Dimensional MA2N4Materials for Photovoltaic and Spintronic Applications
AU - Yadav, Asha
AU - Kangsabanik, Jiban
AU - Singh, Nirpendra
AU - Alam, Aftab
N1 - Funding Information:
A.A. acknowledges the National Centre for Photovoltaic Research and Education (NCPRE) Phase II for partial funding to support this research. A.Y. acknowledges IIT Bombay for providing a postdoctoral fellowship and computational resources to pursue this work. N.S. acknowledges the support from Khalifa University of Science and Technology.
Publisher Copyright:
© 2021 American Chemical Society.
PY - 2021/10/21
Y1 - 2021/10/21
N2 - We have systematically investigated a family of newly proposed two-dimensional MA2N4 materials (M = Ti, Zr, Hf, V, Nb, Ta, Cr, Mo, W; A = Si, Ge) using first-principles calculation. We categorize the potential of these materials into three different applications based on accurate simulation of band gap (using Hybrid HSE06 functional) and the associated descriptors. Three candidate materials (MoGe2N4, HfSi2N4, and NbSi2N4) turn out to be extremely promising for three different applications. MoGe2N4 and HfSi2N4 monolayers show strong optical absorption in the visible range, including high transition probability from the valence to conduction band. The GW+BSE calculations confirm a strong excitonic effect in both the systems. With a band gap of 1.42 eV, multilayer MoGe2N4 shows reasonably large simulated efficiency (∼15.40%) and hence can be explored for possible photovoltaic applications. High optical absorption, suitable band gap/edge positions, and the CO2 activation make HfSi2N4 monolayer a promising candidate for photocatalytic CO2 reduction. NbSi2N4, on the other hand, belongs to a new class of spintronic material called a bipolar magnetic semiconductor, recommended for spin-transport-based applications.
AB - We have systematically investigated a family of newly proposed two-dimensional MA2N4 materials (M = Ti, Zr, Hf, V, Nb, Ta, Cr, Mo, W; A = Si, Ge) using first-principles calculation. We categorize the potential of these materials into three different applications based on accurate simulation of band gap (using Hybrid HSE06 functional) and the associated descriptors. Three candidate materials (MoGe2N4, HfSi2N4, and NbSi2N4) turn out to be extremely promising for three different applications. MoGe2N4 and HfSi2N4 monolayers show strong optical absorption in the visible range, including high transition probability from the valence to conduction band. The GW+BSE calculations confirm a strong excitonic effect in both the systems. With a band gap of 1.42 eV, multilayer MoGe2N4 shows reasonably large simulated efficiency (∼15.40%) and hence can be explored for possible photovoltaic applications. High optical absorption, suitable band gap/edge positions, and the CO2 activation make HfSi2N4 monolayer a promising candidate for photocatalytic CO2 reduction. NbSi2N4, on the other hand, belongs to a new class of spintronic material called a bipolar magnetic semiconductor, recommended for spin-transport-based applications.
UR - http://www.scopus.com/inward/record.url?scp=85118144983&partnerID=8YFLogxK
U2 - 10.1021/acs.jpclett.1c02650
DO - 10.1021/acs.jpclett.1c02650
M3 - Article
C2 - 34636577
AN - SCOPUS:85118144983
SN - 1948-7185
VL - 12
SP - 10120
EP - 10127
JO - Journal of Physical Chemistry Letters
JF - Journal of Physical Chemistry Letters
IS - 41
ER -
