First‐Principles Study on the Effects of Different Valence Hi and VO on the Mobility, Conductivity, and Carrier Lifetime of β‐Ga2O3: Mo5+/6+

The poor conductivity of β‐Ga2O3 limits its application in optoelectronic devices. Currently, there have been advancements in investigating the impact of Mo doping on the photoelectric characteristics of β‐Ga2O3. However, there are few studies on the impact of different valence states of Mo doping and the coexistence of O vacancy and interstitial H on the electrical properties of β‐Ga2O3. In the process of preparing β‐Ga2O3, O vacancy and interstitial H inevitably exist. In response to these problems, the first‐principles GGA + U method is used to study the impact of different valence states of Mo doping and the coexistence of interstitial H and O vacancy on the electrical properties of β‐Ga2O3. The electronic structure, mobility, conductivity, and carrier lifetime of the system are calculated and analyzed. The results show that all doping systems are more stable under Ga‐rich conditions. The band gap of the Mo‐doped β‐Ga2O3 system gradually narrows, which is mainly attributed to the Burstein–Moss effect and the multiplicity reintegration effect. Mo doping effectively improves the electrical conductivity of the system. Ga47O72Mo16+H11+ system has the longest carrier lifetime; Ga47O72Mo16+H10 has the largest mobility; Ga47O72Mo15+H10 system has the highest conductivity. Therefore, Mo‐doped β‐Ga2O3 materials help to prepare new electrical performance devices.