9 papers
A DFT and Machine Learning-Assisted Study on the Lattice Thermal Conductivity of LiCdSb for Thermoelectric Applications
R. Zosiamliana, Lalhriat Zuala, N. T. Tien +3
By using first-principles density functional theory (DFT) and the Boltzmann transport equation, we have calculated the corresponding electronic and thermoelectric properties of LiC…
Interfacial effect on the optoelectronic and piezoelectric properties of Ge-Sn terminated Halide Perovskite heterostructure from first-principles study
L. Celestine, R. Zosiamliana, H. Laltlanmawii +6
Since the very early stages of research on sustainable technologies, green energy conversion has always been a prime focus. With the discoveries of countless functional materials i…
Exploring the functional properties of diamond-like quaternary compound LiZnGeS for potential energy applications: A theoretical approach
Celestine Lalengmawia, Michael T. Nunsanga, Saurav Suman +7
It is anticipated that wide-bandgap semiconductors (WBGSs) would be useful materials for energy production and storage. A well-synthesized, yet, scarcely explored diamond-like quat…
The study of electronic, structural, mechanical, and piezoelectric properties of bulk NbOX2 (X = Cl, Br, and I) using density functional theory
L. D. Tamang, B. Chettri, L. Celestine +6
In this work, we have performed a comprehensive study of dielectric materials NbOX2 (X=Cl, Br, and I) within the framework of density functional theory, incorporating both conventi…
A first-principles investigation of altermagnetism in CrSb2 under applied pressure
R. Tamang, Shivraj Gurung, Shalika Ram Bhandari +4
In this study, we employed first-principles density functional theory (DFT) calculations within the GGA+U framework to explore the electronic and magnetic properties of CrSb2 under…
2D MXene-Based Photocatalysts for Efficient Water Splitting and Hydrogen Evolution: A brief review
C. B. Subba, Prasad Mattipally, J. Sivakumar +4
Photocatalytic water splitting offers a viable and sustainable method for hydrogen production. MXenes, a class of 2D transition-metal carbides/nitrides, have emerged as potential p…