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Two dimensional (2D) materials have emerged as promising functional materials with many applications such as semiconductors and photovoltaics because of their unique optoelectronic properties. While several thousand 2D materials have been…

Solar photovoltaic (PV) technology has merged as an efficient and versatile method for converting the Sun's vast energy into electricity. Innovation in developing new materials and solar cell architectures is required to ensure lightweight,…

Machine learning models of materials$^{1-5}$ accelerate discovery compared to ab initio methods: deep learning models now reproduce density functional theory (DFT)-calculated results at one hundred thousandths of the cost of DFT$^{6}$. To…

Over the last two decades the organic solar cell community has synthesised tens of thousands of novel polymers and small molecules in the search for an optimum light harvesting material. These materials were often crudely evaluated simply…

The investigation of magnetic energy landscapes and the search for ground states of magnetic materials using ab initio methods like density functional theory (DFT) is a challenging task. Complex interactions, such as superexchange and…

Kohn-Sham density functional theory (DFT) is a widely-used electronic structure theory for materials as well as molecules. DFT is needed especially for large systems, ab initio molecular dynamics, and high-throughput searches for functional…

Density functional theory (DFT) is a powerful computational method used to obtain physical and chemical properties of materials. In the materials discovery framework, it is often necessary to virtually screen a large and high-dimensional…

Theoretical material investigation based on density functional theory (DFT) has been a breakthrough in the last century. Nevertheless, the optical properties calculated by DFT generally show poor agreement with experimental results…

In this work, we first perform a systematic search for high-efficiency three-dimensional (3D) and two-dimensional (2D) thermoelectric materials by combining semiclassical transport techniques with density functional theory (DFT)…

Solar shading design should be done for the desired Indoor Environmental Quality (IEQ) in the early design stages. This field can be very challenging and time-consuming also requires experts, sophisticated software, and a large amount of…

The properties of electrons in matter are of fundamental importance. They give rise to virtually all molecular and material properties and determine the physics at play in objects ranging from semiconductor devices to the interior of giant…

Thin-film photovoltaics offers a path to significantly decarbonize our energy production. Unfortunately, current materials commercialized or under development as thin-film solar cell absorbers are far from optimal as they show either low…

Solar energy is one of the most abundant and tapped sources of renewable energies with enormous future potential. Solar panel output can vary widely with factors like intensity, temperature, dirt, debris and so on affecting it. We have…

Computational virtual high-throughput screening (VHTS) with density functional theory (DFT) and machine-learning (ML)-acceleration is essential in rapid materials discovery. By necessity, efficient DFT-based workflows are carried out with a…

Selenium, the world's oldest photovoltaic material, has experienced a renaissance in research over the past decade, with certified solar cell efficiencies climbing from the historical record of 5% to breaking the 10% barrier. Its wide…

Machine learning's application in solar-thermal desalination is limited by data shortage and inconsistent analysis. This study develops an optimized dataset collection and analysis process for the representative solar still. By…

By means of the first-principles density functional theory (DFT), I2-II-IV-VI4 type Cu-based quaternary chalcogenides Cu 2 XSiS 4 (X = Ge, Sn, and Pb) have been thoroughly investigated. We report the study of Ge and Sn substitution in the…

Two types of approaches to modeling molecular systems have demonstrated high practical efficiency. Density functional theory (DFT), the most widely used quantum chemical method, is a physical approach predicting energies and electron…

Spin-cast all-inorganic nanoparticle solutions have been used to make a CdTe/CdSe solar cell with an efficiency of up to 2.8% without alumina or calcium buffer layers. The type of junction and non-selective nature of the contacts made to…

We report the development of a combined machine-learning and high-throughput density functional theory (DFT) framework to accelerate the search for new ferroelectric materials. The framework can predict potential ferroelectric compounds…